4-(1,4-diazepan-1-yl)benzonitrile hydrochloride

• ChemBase ID: 264921
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: N1(c2ccc(C#N)cc2)CCCNCC1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c13-10-11-2-4-12(5-3-11)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2;1H
• InChIKey: KPPDYVLUBBQKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)benzonitrile hydrochloride
• Synonyms: 4-(1,4-diazepan-1-yl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD14705674
• PubChem SID: 164320831
• PubChem CID: 47002324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7318029
• LogD (pH = 7.4): -0.76371545
• Log P: 1.4614172
• Molar Refractivity: 61.829 cm^3
• Polarizability: 23.311142 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%