4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride

• ChemBase ID: 112104
• Molecular Formular: C19H26ClNO
• Molecular Mass: 319.86884
• Monoisotopic Mass: 319.17029214
• SMILES: Cl.CC(CN(C)C)C(O)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: CN(CC(C(c1ccccc1)(Cc1ccccc1)O)C)C.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17;/h4-13,16,21H,14-15H2,1-3H3;1H
• InChIKey: WRHOJMZRFAKSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride
• Synonyms: DL-α-4-DIMETHYLAMINO-1,2-DIPHENYL-3-METHYL-2-BUTANOL

Database IDs

• CAS Number: 2214-28-0
• PubChem SID: 162097202
• PubChem CID: 12372423

CALCULATED PROPERTIES

• Acid pKa: 13.731036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4646842
• LogD (pH = 7.4): 1.9437605
• Log P: 3.760494
• Molar Refractivity: 89.1022 cm^3
• Polarizability: 34.946842 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222561

MP Biomedicals Rare Chemical collection