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

• ChemBase ID: 240446
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(cc(ccc1)C)C(O)CNCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(CNCc1ccccc1)O
• InChI: InChI=1S/C16H19NO/c1-13-6-5-9-15(10-13)16(18)12-17-11-14-7-3-2-4-8-14/h2-10,16-18H,11-12H2,1H3
• InChIKey: CZGHSTOKSHJRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11919964
• PubChem SID: 164296356
• PubChem CID: 71683702

CALCULATED PROPERTIES

• Acid pKa: 14.145469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.012013486
• LogD (pH = 7.4): 1.290355
• Log P: 3.1391542
• Molar Refractivity: 74.9223 cm^3
• Polarizability: 29.404886 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%