3-Butylpyridine
PubChem CID: 10874
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| Compound Synonyms | 3-Butylpyridine, 539-32-2, 3-n-Butylpyridine, PYRIDINE, 3-BUTYL-, 1-(3-Pyridyl)butane, 3-butyl-pyridine, Fusarinin?, Fusarin?, EINECS 208-715-1, UNII-7I8G7Q77YM, BRN 0109540, 7I8G7Q77YM, DTXSID9060231, QSNMFWFDOFQASV-UHFFFAOYSA-, 5-20-06-00119 (Beilstein Handbook Reference), 3nButylpyridine, 3Butylpyridin, 3-butyl pyridine, Pyridine, 3butyl, 1(3Pyridyl)butane, MFCD00010709, 3-Butylpyridine, 98%, SCHEMBL681571, DTXCID4041527, CHEBI:173362, AKOS015839521, AC-7560, AS-56660, FB167461, DB-052429, B1193, NS00022332, F20500, A829841, Q27268343, 208-715-1, Y8J |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCCCccccnc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Maillard product. 3-Butylpyridine is found in tea and sweet orange. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butylpyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13N |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | QSNMFWFDOFQASV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(3-Pyridyl)butane, 3-Butyl-pyridine, 3-n-Butylpyridine, Fusarin?, Fusarinin?, Mycobacidin, Pyridine, 3-butyl-, 3-N-Butylpyridine, 3-butyl-pyridine, 3-butylpyridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 3-Butylpyridine |
| Kingdom | Organic compounds |
| Exact Mass | 135.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 135.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 |
| Smiles | CCCCC1=CN=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridines and derivatives |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020