2-[bis(butan-2-yl)amino]-1-{1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}ethan-1-ol

• ChemBase ID: 130410
• Molecular Formular: C21H31ClN2O
• Molecular Mass: 362.93664
• Monoisotopic Mass: 362.2124913
• SMILES: CCC(C)N(C(C)CC)CC(O)c1cccn1Cc1ccccc1Cl
• Canonical SMILES: CCC(N(C(CC)C)CC(c1cccn1Cc1ccccc1Cl)O)C
• InChI: InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
• InChIKey: ZILPIBYANAFGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(butan-2-yl)amino]-1-{1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}ethan-1-ol
• IUPAC Traditional name: viminol
• Synonyms: Viminol; Dividol; Viminol

Database IDs

• CAS Number: 21363-18-8
• PubChem SID: 162224689
• PubChem CID: 65697
• ATC CODE: N02BG05
• KEGG ID: D07295
• Unique Ingredient Identifier: TPV54G6XBG
• Wikipedia Title: Viminol

CALCULATED PROPERTIES

• Acid pKa: 13.855093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.957095
• LogD (pH = 7.4): 2.7546732
• Log P: 5.4281974
• Molar Refractivity: 106.8964 cm^3
• Polarizability: 41.820816 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: OTC