3,4-Methylenedioxy-3-methylaminobutane
PubChem CID: 135381
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| Compound Synonyms | 3,4-Methylenedioxy-3-methylaminobutane, IDARAQGFZJPPNW-UHFFFAOYSA-N, DTXSID501344755, AKOS000150617, AKOS022485261, EN300-33231, N-methyl-1-(3,4-methylenedioxyphenyl)butan-3-amine, [4-(1,3-dioxaindan-5-yl)butan-2-yl](methyl)amine |
|---|---|
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,3-benzodioxol-5-yl)-N-methylbutan-2-amine |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C12H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDARAQGFZJPPNW-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3,4-Methylenedioxy-3-methylaminobutane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 207.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7383925999999996 |
| Inchi | InChI=1S/C12H17NO2/c1-9(13-2)3-4-10-5-6-11-12(7-10)15-8-14-11/h5-7,9,13H,3-4,8H2,1-2H3 |
| Smiles | CC(CCC1=CC2=C(C=C1)OCO2)NC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sassafras Tzumu (Plant) Rel Props:Source_db:cmaup_ingredients