2-amino-3-methyl-1,1-diphenylbutan-1-ol

• ChemBase ID: 101900
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: C(C(N)C(C)C)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: NC(C(c1ccccc1)(c1ccccc1)O)C(C)C
• InChI: InChI=1S/C17H21NO/c1-13(2)16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,19H,18H2,1-2H3
• InChIKey: LNQVZZGGOZBOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-1,1-diphenylbutan-1-ol
• IUPAC Traditional name: 2-amino-3-methyl-1,1-diphenylbutan-1-ol
• Synonyms: 2-amino-3-methyl-1,1-diphenylbutan-1-ol

Database IDs

• CAS Number: 86695-06-9
• MDL Number: MFCD00205594
• PubChem SID: 162089926
• PubChem CID: 3808242

CALCULATED PROPERTIES

• Acid pKa: 12.879378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.30183846
• LogD (pH = 7.4): 1.2963921
• Log P: 3.2822719
• Molar Refractivity: 78.6115 cm^3
• Polarizability: 31.327772 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%