1-(benzylamino)butan-2-ol

• ChemBase ID: 241344
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(Cc1ccccc1)CC(O)CC
• Canonical SMILES: CCC(CNCc1ccccc1)O
• InChI: InChI=1S/C11H17NO/c1-2-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3
• InChIKey: XHIGQRPMBZIQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylamino)butan-2-ol
• IUPAC Traditional name: 1-(benzylamino)butan-2-ol
• Synonyms: 1-(benzylamino)butan-2-ol

Database IDs

• MDL Number: MFCD09260621
• PubChem SID: 164297254
• PubChem CID: 13163458

CALCULATED PROPERTIES

• Acid pKa: 14.9062195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3676915
• LogD (pH = 7.4): -0.16190109
• Log P: 1.78059
• Molar Refractivity: 54.5411 cm^3
• Polarizability: 21.70145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%