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

• ChemBase ID: 90559
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N1(c2c(cccc2)C#N)CCN(CCC1)C
• Canonical SMILES: N#Cc1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C13H17N3/c1-15-7-4-8-16(10-9-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-10H2,1H3
• InChIKey: WKJLOVRBRYDGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• Synonyms: 2-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile; 2-(4-Methylperhydro-1,4-diazepin-1-yl)benzonitrile; 2-(4-Methylhomopiperazin-1-yl)benzonitrile 95%

Database IDs

• CAS Number: 204078-93-3
• MDL Number: MFCD09065002
• PubChem SID: 162077356
• PubChem CID: 23293055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0028993
• LogD (pH = 7.4): 0.7537428
• Log P: 1.8444651
• Molar Refractivity: 67.1237 cm^3
• Polarizability: 25.15854 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%