1-({6-[(1-cyanocyclohexyl)amino]hexyl}amino)cyclohexane-1-carbonitrile

• ChemBase ID: 232893
• Molecular Formular: C20H34N4
• Molecular Mass: 330.51076
• Monoisotopic Mass: 330.27834711
• SMILES: N#CC1(NCCCCCCNC2(C#N)CCCCC2)CCCCC1
• Canonical SMILES: N#CC1(NCCCCCCNC2(CCCCC2)C#N)CCCCC1
• InChI: InChI=1S/C20H34N4/c21-17-19(11-5-3-6-12-19)23-15-9-1-2-10-16-24-20(18-22)13-7-4-8-14-20/h23-24H,1-16H2
• InChIKey: QUSSISKJJOVLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-[(1-cyanocyclohexyl)amino]hexyl}amino)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-({6-[(1-cyanocyclohexyl)amino]hexyl}amino)cyclohexane-1-carbonitrile
• Synonyms: 1-({6-[(1-cyanocyclohexyl)amino]-hexyl}amino)cyclohexanecarbonitrile

Database IDs

• CAS Number: 22411-41-2
• MDL Number: MFCD02247117
• PubChem SID: 164288803
• PubChem CID: 3703116

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9909732
• LogD (pH = 7.4): 3.9369502
• Log P: 4.0358777
• Molar Refractivity: 98.3656 cm^3
• Polarizability: 38.8542 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%