3-[benzyl(methyl)amino]propan-1-ol

• ChemBase ID: 237619
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(Cc1ccccc1)(CCCO)C
• Canonical SMILES: OCCCN(Cc1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-12(8-5-9-13)10-11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-10H2,1H3
• InChIKey: YQAUZGVTGQVMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[benzyl(methyl)amino]propan-1-ol
• Synonyms: 3-[benzyl(methyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD00002946
• PubChem SID: 164293529
• PubChem CID: 79884

CALCULATED PROPERTIES

• Acid pKa: 15.9333725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8832238
• LogD (pH = 7.4): -0.2613025
• Log P: 1.2845004
• Molar Refractivity: 55.7584 cm^3
• Polarizability: 21.701418 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%