1-{4-[(3-methylphenyl)methoxy]phenyl}ethan-1-amine hydrochloride

• ChemBase ID: 269573
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1(ccc(OCc2cc(ccc2)C)cc1)C(N)C.Cl
• Canonical SMILES: Cc1cccc(c1)COc1ccc(cc1)C(N)C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-12-4-3-5-14(10-12)11-18-16-8-6-15(7-9-16)13(2)17;/h3-10,13H,11,17H2,1-2H3;1H
• InChIKey: BZAPOARXXPSQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methylphenyl)methoxy]phenyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-{4-[(3-methylphenyl)methoxy]phenyl}ethanamine hydrochloride
• Synonyms: 1-{4-[(3-methylphenyl)methoxy]phenyl}ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16990663
• PubChem SID: 164325483
• PubChem CID: 50988109

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.5899404
• LogD (pH = 7.4): 1.3493524
• Log P: 3.5958126
• Molar Refractivity: 75.0672 cm^3
• Polarizability: 29.462881 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%