3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase ID: 75986
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: N#Cc1cc(ccc1)CN1CCCN(CC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H19N3/c1-16-6-3-7-17(9-8-16)12-14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9,12H2,1H3
• InChIKey: WCQJGGDNUFLTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
• Synonyms: 3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzonitrile; 3-[(4-Methylhomopiperazin-1-yl)methyl]benzonitrile

Database IDs

• CAS Number: 910036-91-8
• MDL Number: MFCD09702379
• PubChem SID: 162040904
• PubChem CID: 24229556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6765354
• LogD (pH = 7.4): -0.083389066
• Log P: 1.6778181
• Molar Refractivity: 71.2378 cm^3
• Polarizability: 27.39759 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%