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

• ChemBase ID: 247152
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(O)(CNCc1ccccc1)(C)C
• Canonical SMILES: CC(CNCc1ccccc1)(O)C
• InChI: InChI=1S/C11H17NO/c1-11(2,13)9-12-8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3
• InChIKey: HTYYZKBJEIKWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09608008
• PubChem SID: 164303062
• PubChem CID: 12896476

CALCULATED PROPERTIES

• Acid pKa: 15.031073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6327212
• LogD (pH = 7.4): -0.5295178
• Log P: 1.5386443
• Molar Refractivity: 54.6553 cm^3
• Polarizability: 21.70145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%