4-[benzyl(methyl)amino]butan-1-ol

• ChemBase ID: 235393
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1ccccc1)(CCCCO)C
• Canonical SMILES: OCCCCN(Cc1ccccc1)C
• InChI: InChI=1S/C12H19NO/c1-13(9-5-6-10-14)11-12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-11H2,1H3
• InChIKey: GIHDZILODHAINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(methyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[benzyl(methyl)amino]butan-1-ol
• Synonyms: 4-[benzyl(methyl)amino]butan-1-ol

Database IDs

• MDL Number: MFCD12186544
• PubChem SID: 164291303
• PubChem CID: 17766624

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4921762
• LogD (pH = 7.4): -0.010354747
• Log P: 1.801863
• Molar Refractivity: 60.403 cm^3
• Polarizability: 23.547733 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%