4-(1,4-diazepan-1-ylmethyl)benzonitrile

• ChemBase ID: 252142
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#Cc1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C13H17N3/c14-10-12-2-4-13(5-3-12)11-16-8-1-6-15-7-9-16/h2-5,15H,1,6-9,11H2
• InChIKey: CKHPOEAVFDQAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239615
• PubChem SID: 164308052
• PubChem CID: 9167299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1541245
• LogD (pH = 7.4): -1.3331124
• Log P: 1.2947701
• Molar Refractivity: 65.9431 cm^3
• Polarizability: 25.55143 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%