[(3,4-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 121398
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)CNCC=C)OC)OC
• Canonical SMILES: C=CCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)12(8-10)15-3/h4-6,8,13H,1,7,9H2,2-3H3
• InChIKey: PIZMGCOGYWPRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(3,4-dimethoxybenzyl)prop-2-en-1-amine

Database IDs

• PubChem SID: 162215751
• PubChem CID: 2197775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0421475
• LogD (pH = 7.4): 0.49402508
• Log P: 1.9475019
• Molar Refractivity: 61.3951 cm^3
• Polarizability: 24.017944 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true