1,4-diphenylbutan-1-amine hydrochloride

• ChemBase ID: 250659
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: c1(C(N)CCCc2ccccc2)ccccc1.Cl
• Canonical SMILES: NC(c1ccccc1)CCCc1ccccc1.Cl
• InChI: InChI=1S/C16H19N.ClH/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14;/h1-6,8-9,11-12,16H,7,10,13,17H2;1H
• InChIKey: HHENOVGZVXRPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diphenylbutan-1-amine hydrochloride
• IUPAC Traditional name: 1,4-diphenylbutan-1-amine hydrochloride
• Synonyms: 1,4-diphenylbutan-1-amine hydrochloride

Database IDs

• CAS Number: 74533-88-3
• MDL Number: MFCD07355847
• PubChem SID: 164306569
• PubChem CID: 16260316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0526359
• LogD (pH = 7.4): 1.7783604
• Log P: 4.061053
• Molar Refractivity: 72.7712 cm^3
• Polarizability: 28.85658 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 130°C
• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%
• Salt Data: HCl