[(3-methoxyphenyl)methyl](2-phenylethyl)amine

• ChemBase ID: 14789
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(cc(ccc1)OC)CNCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNCCc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-18-16-9-5-8-15(12-16)13-17-11-10-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3
• InChIKey: TYYKFCZFMJZMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](2-phenylethyl)amine
• Synonyms: (3-Methoxy-benzyl)-phenethyl-amine; (3-methoxybenzyl)(2-phenylethyl)amine

Database IDs

• CAS Number: 356093-33-9
• MDL Number: MFCD01469597
• PubChem SID: 160978096
• PubChem CID: 1615297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18843055
• LogD (pH = 7.4): 1.1138781
• Log P: 3.3870578
• Molar Refractivity: 75.1368 cm^3
• Polarizability: 29.468897 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false