benzyl[(3-methoxyphenyl)methyl]amine

• ChemBase ID: 13204
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1cccc(c1)CNCc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CNCc1ccccc1
• InChI: InChI=1S/C15H17NO/c1-17-15-9-5-8-14(10-15)12-16-11-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3
• InChIKey: XCAYUNJSPOEITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(3-methoxyphenyl)methyl]amine
• Synonyms: Benzyl-(3-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD04035007
• PubChem SID: 160976511
• PubChem CID: 769801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06074481
• LogD (pH = 7.4): 1.5328621
• Log P: 3.0983965
• Molar Refractivity: 70.3818 cm^3
• Polarizability: 27.699917 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