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

• ChemBase ID: 121415
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(CNCC=C)cccc1OC)OC
• Canonical SMILES: COc1c(CNCC=C)cccc1OC
• InChI: InChI=1S/C12H17NO2/c1-4-8-13-9-10-6-5-7-11(14-2)12(10)15-3/h4-7,13H,1,8-9H2,2-3H3
• InChIKey: KGXMPJWROJJCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215768
• PubChem CID: 2772045

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7379543
• LogD (pH = 7.4): 0.97511786
• Log P: 1.9475019
• Molar Refractivity: 61.3951 cm^3
• Polarizability: 24.018187 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6