3-chloro-2-(3-methylpiperidin-1-yl)aniline

• ChemBase ID: 47613
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(c2c(N)cccc2Cl)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1c(N)cccc1Cl
• InChI: InChI=1S/C12H17ClN2/c1-9-4-3-7-15(8-9)12-10(13)5-2-6-11(12)14/h2,5-6,9H,3-4,7-8,14H2,1H3
• InChIKey: NKWBFZYHOQYFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(3-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(3-methylpiperidin-1-yl)aniline
• Synonyms: 3-Chloro-2-(3-methyl-1-piperidinyl)aniline

Database IDs

• CAS Number: 915921-30-1
• MDL Number: MFCD08691866
• PubChem SID: 162052376
• PubChem CID: 16775422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0679443
• LogD (pH = 7.4): 3.0716994
• Log P: 3.0717473
• Molar Refractivity: 66.6054 cm^3
• Polarizability: 24.79383 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false