2-(benzylamino)-1-(3-chlorophenyl)ethan-1-ol

• ChemBase ID: 249048
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(cc(Cl)ccc1)C(O)CNCc1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(CNCc1ccccc1)O
• InChI: InChI=1S/C15H16ClNO/c16-14-8-4-7-13(9-14)15(18)11-17-10-12-5-2-1-3-6-12/h1-9,15,17-18H,10-11H2
• InChIKey: TZEGKWSSUBLZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-(3-chlorophenyl)ethanol
• Synonyms: 2-(benzylamino)-1-(3-chlorophenyl)ethan-1-ol

Database IDs

• PubChem SID: 164304958
• PubChem CID: 23290017

CALCULATED PROPERTIES

• Acid pKa: 14.032439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12540592
• LogD (pH = 7.4): 1.4668231
• Log P: 3.2297776
• Molar Refractivity: 74.6859 cm^3
• Polarizability: 29.452145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%