3-(benzylamino)-2-methylpropan-1-ol

• ChemBase ID: 71915
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CNCc1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-10(9-13)7-12-8-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
• InChIKey: HJARAYMXDYVLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-2-methylpropan-1-ol
• IUPAC Traditional name: 3-(benzylamino)-2-methylpropan-1-ol
• Synonyms: 3-(Benzylamino)-2-methylpropan-1-ol; 3-(benzylamino)-2-methyl-1-propanol

Database IDs

• CAS Number: 858834-71-6
• MDL Number: MFCD08691880
• PubChem SID: 162037233
• PubChem CID: 18387236

CALCULATED PROPERTIES

• Acid pKa: 15.440737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8028915
• LogD (pH = 7.4): -0.76958174
• Log P: 1.3807759
• Molar Refractivity: 54.8801 cm^3
• Polarizability: 21.70145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT