1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

• ChemBase ID: 164153
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: c1(ccc2c(c1)COC2(c1ccc(cc1)Cl)CCCN(C)C)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
• InChIKey: HYIJPACNNYCMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile
• Synonyms: 1-(4-Chloro-phenyl)-1-((3-dimethylamino-propyl)-1,3-dihydro-isobenzofuran-5-carbonitrile; Chlorocitalopram

Database IDs

• CAS Number: 64169-57-9
• PubChem SID: 162258288
• PubChem CID: 12371058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7904058
• LogD (pH = 7.4): 1.8708917
• Log P: 4.225647
• Molar Refractivity: 98.6086 cm^3
• Polarizability: 37.97702 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: A Yellow Syrup

DETAILS

Toronto Research Chemicals - C365085

An internal standard of Citalopram, an inhibitor of serotonin (5-HT) uptake.