N-(pyridin-4-ylmethyl)cyclohexanamine

• ChemBase ID: 11100
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: n1ccc(CNC2CCCCC2)cc1
• Canonical SMILES: C1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C12H18N2/c1-2-4-12(5-3-1)14-10-11-6-8-13-9-7-11/h6-9,12,14H,1-5,10H2
• InChIKey: LSAPGRIUVWGKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)cyclohexanamine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)cyclohexanamine
• Synonyms: N-(pyridin-4-ylmethyl)cyclohexanamine; Cyclohexyl-pyridin-4-ylmethyl-amine

Database IDs

• CAS Number: 128802-98-2
• MDL Number: MFCD00980823
• PubChem SID: 160974407
• PubChem CID: 792681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.091434
• LogD (pH = 7.4): -0.21059035
• Log P: 2.1131928
• Molar Refractivity: 58.1633 cm^3
• Polarizability: 23.142202 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false