benzyl[(2-methoxyphenyl)methyl]amine

• ChemBase ID: 12880
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1cccc(c1)CNCc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1CNCc1ccccc1
• InChI: InChI=1S/C15H17NO/c1-17-15-10-6-5-9-14(15)12-16-11-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3
• InChIKey: XIRPWRHFPWEBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(2-methoxyphenyl)methyl]amine
• Synonyms: Benzyl-(2-methoxy-benzyl)-amine

Database IDs

• CAS Number: 69875-89-4
• MDL Number: MFCD00478083
• PubChem SID: 160976187
• PubChem CID: 278966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27507475
• LogD (pH = 7.4): 1.9395651
• Log P: 3.0983965
• Molar Refractivity: 70.3818 cm^3
• Polarizability: 27.700136 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false