1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

• ChemBase ID: 130330
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Clc1ccc(cc1)CC(O)(C)C(C)CN(C)C
• Canonical SMILES: CC(C(Cc1ccc(cc1)Cl)(O)C)CN(C)C
• InChI: InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3
• InChIKey: KVHHQGIIZCJATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
• IUPAC Traditional name: iversal
• Synonyms: Clobutinol

Database IDs

• CAS Number: 14860-49-2
• PubChem SID: 162224609
• PubChem CID: 26937
• ATC CODE: R05DB03
• Chemspider ID: 25085
• KEGG ID: D07716
• Unique Ingredient Identifier: 1NY2IX043A
• Wikipedia Title: Clobutinol

CALCULATED PROPERTIES

• Acid pKa: 14.636907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36226365
• LogD (pH = 7.4): 0.9937056
• Log P: 2.9968734
• Molar Refractivity: 74.043 cm^3
• Polarizability: 28.98649 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true