3-({6-[(2-cyanoethyl)amino]hexyl}amino)propanenitrile

• ChemBase ID: 229586
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: N#CCCNCCCCCCNCCC#N
• Canonical SMILES: N#CCCNCCCCCCNCCC#N
• InChI: InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2
• InChIKey: ABYBSKYSXDSVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[(2-cyanoethyl)amino]hexyl}amino)propanenitrile
• IUPAC Traditional name: 3-({6-[(2-cyanoethyl)amino]hexyl}amino)propanenitrile
• Synonyms: 3-[6-(2-Cyano-ethylamino)-hexylamino]-propionitrile

Database IDs

• CAS Number: 2004-62-8
• MDL Number: MFCD06654907
• PubChem SID: 164285496
• PubChem CID: 4464462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.72112
• LogD (pH = 7.4): -1.262559
• Log P: 0.45506766
• Molar Refractivity: 65.6564 cm^3
• Polarizability: 25.56923 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.012

Product Information

• Purity: 95%