[(2,5-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 121416
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)OC)OC)CNCC=C
• Canonical SMILES: COc1ccc(cc1CNCC=C)OC
• InChI: InChI=1S/C12H17NO2/c1-4-7-13-9-10-8-11(14-2)5-6-12(10)15-3/h4-6,8,13H,1,7,9H2,2-3H3
• InChIKey: ZEPMUDBSVAADKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,5-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(2,5-dimethoxyphenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(2,5-dimethoxybenzyl)prop-2-en-1-amine

Database IDs

• PubChem SID: 162215769
• PubChem CID: 2772046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7181338
• LogD (pH = 7.4): 0.9992642
• Log P: 1.9475019
• Molar Refractivity: 61.3951 cm^3
• Polarizability: 24.015684 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true