N-(pyridin-3-ylmethyl)cyclohexanamine

• ChemBase ID: 310783
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: n1cc(CNC2CCCCC2)ccc1
• Canonical SMILES: C1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C12H18N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h4-5,8-9,12,14H,1-3,6-7,10H2
• InChIKey: ZMEDRAGEALQOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)cyclohexanamine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)cyclohexanamine
• Synonyms: N-(pyridin-3-ylmethyl)cyclohexanamine

Database IDs

• CAS Number: 97247-37-5
• MDL Number: MFCD00716870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0828607
• LogD (pH = 7.4): -0.12114855
• Log P: 2.1131928
• Molar Refractivity: 58.1633 cm^3
• Polarizability: 23.142464 Å^3
• Polar Surface Area: 24.92 Å^2