1-({2-[(1-cyanocyclohexyl)amino]ethyl}amino)cyclohexane-1-carbonitrile

• ChemBase ID: 232892
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: N#CC1(NCCNC2(C#N)CCCCC2)CCCCC1
• Canonical SMILES: N#CC1(NCCNC2(CCCCC2)C#N)CCCCC1
• InChI: InChI=1S/C16H26N4/c17-13-15(7-3-1-4-8-15)19-11-12-20-16(14-18)9-5-2-6-10-16/h19-20H,1-12H2
• InChIKey: RIVIGDFKNYTMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(1-cyanocyclohexyl)amino]ethyl}amino)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-({2-[(1-cyanocyclohexyl)amino]ethyl}amino)cyclohexane-1-carbonitrile
• Synonyms: 1-({2-[(1-cyanocyclohexyl)amino]ethyl}amino)cyclohexanecarbonitrile

Database IDs

• CAS Number: 32746-33-1
• MDL Number: MFCD02247119
• PubChem SID: 164288802
• PubChem CID: 2113322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0968397
• LogD (pH = 7.4): 2.5588021
• Log P: 2.5694177
• Molar Refractivity: 79.6536 cm^3
• Polarizability: 31.479258 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%