3-(benzylamino)-2-methylbutan-2-ol

• ChemBase ID: 238459
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(C(C(O)(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(C(O)(C)C)NCc1ccccc1
• InChI: InChI=1S/C12H19NO/c1-10(12(2,3)14)13-9-11-7-5-4-6-8-11/h4-8,10,13-14H,9H2,1-3H3
• InChIKey: SZZRCZNJFYKEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-2-methylbutan-2-ol
• IUPAC Traditional name: 3-(benzylamino)-2-methylbutan-2-ol
• Synonyms: 3-(benzylamino)-2-methylbutan-2-ol

Database IDs

• MDL Number: MFCD21106820
• PubChem SID: 164294369
• PubChem CID: 64282988

CALCULATED PROPERTIES

• Acid pKa: 14.729988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2285129
• LogD (pH = 7.4): -0.19560945
• Log P: 1.9552194
• Molar Refractivity: 59.0741 cm^3
• Polarizability: 23.547762 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%