1,3-Diaminopropane
PubChem CID: 428
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| Compound Synonyms | 1,3-diaminopropane, 1,3-Propanediamine, Propane-1,3-diamine, 109-76-2, Trimethylenediamine, 1,3-Propylenediamine, 3-Aminopropylamine, alpha,omega-Propanediamine, CCRIS 4054, BRN 0605277, UNII-CB3ISL56KG, AI3-25358, NSC 8154, 1,3diaminopropane, a,w-Propanediamine, EINECS 203-702-7, MFCD00008228, H2N(CH2)3NH2, CHEBI:15725, 1,3-Trimethylenediamine, 1,3-Diamino-n-propane, NSC-8154, CB3ISL56KG, DIAMINOPROPANE, 1,3-, DTXSID1021906, PROPANE, 1,3-DIAMINO-, EC 203-702-7, 4-04-00-01258 (Beilstein Handbook Reference), 1,3-Propane-1,1,3,3-d4-diamine, 347840-13-5, 1,3-Propane-1,1,3,3-d4-diamine(9CI), C00986, Propane-1,3-diammonium bromide, 1,3-diaminopropan, 54018-94-9, 1,3-diaminepropane, 1,3-propane diamine, 18773-03-0, aminopropylamine, 1,3-propandiamine, 1,3 diaminopropane, 1,3propylenediamine, 1.3-diaminopropane, 1,3 -diaminopropane, 1,3-diamino propane, 1,3-diamino-propane, 1, 3-Diaminopropane, 1,3-Propane-diamine, Spectrum_001150, alpha,omegaPropanediamine, SpecPlus_000418, Spectrum4_001903, Spectrum5_000586, bmse000001, bmse000796, bmse000872, ?,?-PROPANEDIAMINE, WLN: Z3Z, KBioGR_002492, KBioSS_001630, DivK1c_006514, CHEMBL174324, DTXCID301906, 1,3-Diaminopropane, >=99%, CHEBI:35411, KBio1_001458, KBio2_001630, KBio2_004198, KBio2_006766, NSC8154, STR02314, XNA84013, BBL027701, MSK002131, STL194260, 1,3-Propanediamine, Trimethylenediamine, AKOS000119455, .ALPHA.,.OMEGA.-PROPANEDIAMINE, FD53866, RP10060, NCGC00178092-01, BP-21144, BP-26277, HY-42210, PD099153, 1ST002131, 1,3-Diaminopropane Dihydrobromide, >/=98%, CS-0020848, D0114, NS00001874, EN300-20409, Q161498, B4A724BF-48DB-479D-B403-B44C7C956D5B, F2191-0286, Z104478068, 611-082-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Polyamines |
| Deep Smiles | NCCCN |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | 1,3-diaminopropane, also known as trimethylenediamine or 1,3-propanediamine, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. 1,3-diaminopropane is soluble (in water) and a very strong basic compound (based on its pKa). 1,3-diaminopropane can be found in a number of food items such as apricot, redcurrant, french plantain, and agar, which makes 1,3-diaminopropane a potential biomarker for the consumption of these food products. 1,3-diaminopropane can be found primarily in blood, feces, and urine. 1,3-diaminopropane exists in all eukaryotes, ranging from yeast to humans. In humans, 1,3-diaminopropane is involved in the beta-alanine metabolism. 1,3-diaminopropane is also involved in few metabolic disorders, which include carnosinuria, carnosinemia, gaba-transaminase deficiency, and ureidopropionase deficiency. Moreover, 1,3-diaminopropane is found to be associated with perillyl alcohol administration for cancer treatment and leukemia. |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 12.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P52788, P49366, P19801, Q16853, O75106, P17707, P11926, Q9R1M7, n.a. |
| Iupac Name | propane-1,3-diamine |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -1.4 |
| Superclass | Organic nitrogen compounds |
| Subclass | Amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H10N2 |
| Inchi Key | XFNJVJPLKCPIBV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1,3-Propanediamine, 1,3-Propylenediamine, Propane-1,3-diamine, tn, Trimethylenediamine, 1,3-Diaminepropane, Trimethylenediamine dihydrochloride, Trimethylenediamine hydrochloride, 1,3-diamino-N-Propane, 1,3-Trimethylenediamine, 3-Aminopropylamine, a,W-Propanediamine, 1,3-Diaminopropane, 1,3-diamino-propane, 1,3-diaminopropane |
| Esol Class | Highly soluble |
| Functional Groups | CN |
| Compound Name | 1,3-Diaminopropane |
| Kingdom | Organic compounds |
| Exact Mass | 74.0844 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 74.0844 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 74.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 |
| Smiles | C(CN)CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Monoalkylamines |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075