1,4-dimethyl-1,4-diazepane-2-carbonitrile

• ChemBase ID: 243183
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: C1(N(CCCN(C1)C)C)C#N
• Canonical SMILES: N#CC1CN(C)CCCN1C
• InChI: InChI=1S/C8H15N3/c1-10-4-3-5-11(2)8(6-9)7-10/h8H,3-5,7H2,1-2H3
• InChIKey: YYISHFQLPFEQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1,4-diazepane-2-carbonitrile
• IUPAC Traditional name: 1,4-dimethyl-1,4-diazepane-2-carbonitrile
• Synonyms: 1,4-dimethyl-1,4-diazepane-2-carbonitrile

Database IDs

• MDL Number: MFCD22578613
• PubChem SID: 164299093
• PubChem CID: 71757191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6191542
• LogD (pH = 7.4): -0.28747937
• Log P: -0.15486275
• Molar Refractivity: 45.7128 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.043

Product Information

• Purity: 95%