2-[benzyl(methyl)amino]-1-phenylethan-1-ol

• ChemBase ID: 53210
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1cccc(c1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-17(12-14-8-4-2-5-9-14)13-16(18)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3
• InChIKey: STCYDMAVKVKJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-1-phenylethanol
• Synonyms: 2-(Benzyl(methyl)amino)-1-phenylethanol

Database IDs

• CAS Number: 29194-04-5
• MDL Number: MFCD01652783
• PubChem SID: 162057973
• PubChem CID: 10466877

CALCULATED PROPERTIES

• Acid pKa: 14.111588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14698091
• LogD (pH = 7.4): 1.4841666
• Log P: 3.0087807
• Molar Refractivity: 75.1758 cm^3
• Polarizability: 29.485863 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%