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

• ChemBase ID: 47612
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(c2c(N)cccc2Cl)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1c(N)cccc1Cl
• InChI: InChI=1S/C12H17ClN2/c1-9-5-2-3-8-15(9)12-10(13)6-4-7-11(12)14/h4,6-7,9H,2-3,5,8,14H2,1H3
• InChIKey: LMWXBMHJRMGQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043188
• PubChem SID: 162052375
• PubChem CID: 16770897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1197789
• LogD (pH = 7.4): 3.1233044
• Log P: 3.1233497
• Molar Refractivity: 66.5526 cm^3
• Polarizability: 24.793787 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