1-N-(6-methylpyridin-2-yl)cyclohexane-1,2-diamine

• ChemBase ID: 274338
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: n1c(NC2C(N)CCCC2)cccc1C
• Canonical SMILES: NC1CCCCC1Nc1cccc(n1)C
• InChI: InChI=1S/C12H19N3/c1-9-5-4-8-12(14-9)15-11-7-3-2-6-10(11)13/h4-5,8,10-11H,2-3,6-7,13H2,1H3,(H,14,15)
• InChIKey: VWAAFHGBCXJUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(6-methylpyridin-2-yl)cyclohexane-1,2-diamine
• IUPAC Traditional name: 1-N-(6-methylpyridin-2-yl)cyclohexane-1,2-diamine
• Synonyms: 1-N-(6-methylpyridin-2-yl)cyclohexane-1,2-diamine

Database IDs

• MDL Number: MFCD12778935
• PubChem SID: 164330248
• PubChem CID: 54593127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9140744
• LogD (pH = 7.4): -0.84071356
• Log P: 1.5716643
• Molar Refractivity: 63.0331 cm^3
• Polarizability: 24.191149 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%