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

• ChemBase ID: 92187
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N1(c2ccc(cc2)C#N)CCCN(CC1)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C13H17N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3
• InChIKey: LWRMQRYMWJWCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
• Synonyms: 4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile; 4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile 97%

Database IDs

• CAS Number: 166438-80-8
• MDL Number: MFCD08690317
• PubChem SID: 162078885
• PubChem CID: 18001106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2348582
• LogD (pH = 7.4): 0.44481975
• Log P: 1.8444651
• Molar Refractivity: 67.1237 cm^3
• Polarizability: 25.1563 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92.5-94.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%