5-(aminomethyl)-N-cyclohexyl-N-methylpyridin-2-amine

• ChemBase ID: 48576
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: c1(ncc(cc1)CN)N(C1CCCCC1)C
• Canonical SMILES: NCc1ccc(nc1)N(C1CCCCC1)C
• InChI: InChI=1S/C13H21N3/c1-16(12-5-3-2-4-6-12)13-8-7-11(9-14)10-15-13/h7-8,10,12H,2-6,9,14H2,1H3
• InChIKey: XPZLWUNZOPNKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-cyclohexyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-cyclohexyl-N-methylpyridin-2-amine
• Synonyms: 5-(Aminomethyl)-N-cyclohexyl-N-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD09727826
• PubChem SID: 162053339
• PubChem CID: 16781130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6164554
• LogD (pH = 7.4): 0.5188217
• Log P: 2.3831139
• Molar Refractivity: 68.1308 cm^3
• Polarizability: 26.10979 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false