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

• ChemBase ID: 48445
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: c1(N(C2CCCCC2)C)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C13H21N3/c1-16(12-7-3-2-4-8-12)13-11(10-14)6-5-9-15-13/h5-6,9,12H,2-4,7-8,10,14H2,1H3
• InChIKey: HDBPILADNHDXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-cyclohexyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)-N-cyclohexyl-N-methylpyridin-2-amine
• Synonyms: 3-(Aminomethyl)-N-cyclohexyl-N-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD09733288
• PubChem SID: 162053208
• PubChem CID: 16786528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4810319
• LogD (pH = 7.4): 1.035292
• Log P: 2.3831139
• Molar Refractivity: 68.1308 cm^3
• Polarizability: 26.110012 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