2-(1,4-diazepan-1-yl)benzonitrile hydrochloride

• ChemBase ID: 270272
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: N1(c2c(C#N)cccc2)CCCNCC1.Cl
• Canonical SMILES: N#Cc1ccccc1N1CCNCCC1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c13-10-11-4-1-2-5-12(11)15-8-3-6-14-7-9-15;/h1-2,4-5,14H,3,6-9H2;1H
• InChIKey: PHXLWMDGSYHKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)benzonitrile hydrochloride
• Synonyms: 2-(1,4-diazepan-1-yl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD17167246
• PubChem SID: 164326182
• PubChem CID: 50988623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7270399
• LogD (pH = 7.4): -0.7250096
• Log P: 1.4614172
• Molar Refractivity: 61.829 cm^3
• Polarizability: 23.31338 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%