[(4-methoxyphenyl)methyl][(2-methylphenyl)methyl]amine

• ChemBase ID: 13236
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1c(ccc(c1)CNCc1c(cccc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccccc1C
• InChI: InChI=1S/C16H19NO/c1-13-5-3-4-6-15(13)12-17-11-14-7-9-16(18-2)10-8-14/h3-10,17H,11-12H2,1-2H3
• InChIKey: FYGYXNSSEGQBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl][(2-methylphenyl)methyl]amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl][(2-methylphenyl)methyl]amine
• Synonyms: (4-Methoxy-benzyl)-(2-methyl-benzyl)-amine; (4-methoxybenzyl)(2-methylbenzyl)amine

Database IDs

• CAS Number: 356093-22-6
• MDL Number: MFCD01654126
• PubChem SID: 160976543
• PubChem CID: 738591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53083897
• LogD (pH = 7.4): 1.9255339
• Log P: 3.6118178
• Molar Refractivity: 75.423 cm^3
• Polarizability: 29.465929 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