[(4-methoxyphenyl)methyl](1-phenylethyl)amine hydrochloride

• ChemBase ID: 12979
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1c(ccc(c1)CNC(c1ccccc1)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(c1ccccc1)C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-13(15-6-4-3-5-7-15)17-12-14-8-10-16(18-2)11-9-14;/h3-11,13,17H,12H2,1-2H3;1H
• InChIKey: XWQYVKHTWHDOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](1-phenylethyl)amine hydrochloride
• Synonyms: (4-Methoxy-benzyl)-(1-phenyl-ethyl)-amine hydrochloride

Database IDs

• CAS Number: 858427-92-6
• MDL Number: MFCD06800907
• PubChem SID: 160976286
• PubChem CID: 44784841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42688748
• LogD (pH = 7.4): 1.8064284
• Log P: 3.5149715
• Molar Refractivity: 74.8006 cm^3
• Polarizability: 29.54634 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