{3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine

• ChemBase ID: 1237
• Molecular Formular: C22H30N2
• Molecular Mass: 322.487
• Monoisotopic Mass: 322.24089897
• SMILES: N(C1Cc2c(C1)cccc2)(CCCN(CC)CC)c1ccccc1
• Canonical SMILES: CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC
• InChI: InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
• InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine
• IUPAC Traditional name: aprindine
• Brand Name: Fibocil; Aspenon
• Synonyms: Aprinidine; Aprindin; Aprindinum [inn-latin]; Aprindina [inn-spanish]; Aprindine

Database IDs

• CAS Number: 37640-71-4
• PubChem SID: 160964697; 46505478
• PubChem CID: 2218
• ATC CODE: C01BB04
• CHEMBL: 1213033
• Chemspider ID: 2132
• DrugBank ID: DB01429
• KEGG ID: D02969
• Unique Ingredient Identifier: 5Y48085P9Q
• Wikipedia Title: Aprindine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5100436
• LogD (pH = 7.4): 2.4914336
• Log P: 4.9862995
• Molar Refractivity: 105.2157 cm^3
• Polarizability: 40.214928 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.58
• LOG S: -4.62
• Solubility (Water): 7.82e-03 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.86 [HANSCH,C ET AL. (1995)]

DETAILS

DrugBank - DB01429

• Drug Groups: approved
• Description: A cardiac depressant used in arrhythmias. [PubChem]
• External Links: Wikipedia