3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

• ChemBase ID: 283947
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: N1(c2c(cc(C#N)cc2)Cl)CCN(CCC1)C
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)N1CCCN(CC1)C
• InChI: InChI=1S/C13H16ClN3/c1-16-5-2-6-17(8-7-16)13-4-3-11(10-15)9-12(13)14/h3-4,9H,2,5-8H2,1H3
• InChIKey: PEIQRDFWKKDICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• IUPAC Traditional name: 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• Synonyms: 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD17429377
• PubChem SID: 180669478
• PubChem CID: 54595810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13626683
• LogD (pH = 7.4): 1.8749763
• Log P: 2.44851
• Molar Refractivity: 71.9285 cm^3
• Polarizability: 27.012175 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.744

Product Information

• Purity: 95%