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

• ChemBase ID: 48448
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: c1(N(C2CCCCC2)CC)c(CN)cccn1
• Canonical SMILES: CCN(c1ncccc1CN)C1CCCCC1
• InChI: InChI=1S/C14H23N3/c1-2-17(13-8-4-3-5-9-13)14-12(11-15)7-6-10-16-14/h6-7,10,13H,2-5,8-9,11,15H2,1H3
• InChIKey: BOBLSHSQTOBYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730151
• PubChem SID: 162053211
• PubChem CID: 16783438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12085063
• LogD (pH = 7.4): 1.3935235
• Log P: 2.7399218
• Molar Refractivity: 72.8794 cm^3
• Polarizability: 27.955463 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false