3-(benzylamino)butan-1-ol

• ChemBase ID: 246424
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(Cc1ccccc1)C(CCO)C
• Canonical SMILES: OCCC(NCc1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-10(7-8-13)12-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
• InChIKey: DYGQWKBWKAFSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)butan-1-ol
• IUPAC Traditional name: 3-(benzylamino)butan-1-ol
• Synonyms: 3-(benzylamino)butan-1-ol

Database IDs

• MDL Number: MFCD20617488
• PubChem SID: 164302334
• PubChem CID: 10464904

CALCULATED PROPERTIES

• Acid pKa: 15.925022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8555552
• LogD (pH = 7.4): -0.76398987
• Log P: 1.3180274
• Molar Refractivity: 54.8825 cm^3
• Polarizability: 21.701448 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%