3-chloro-4-(4-methylpiperidin-1-yl)aniline

• ChemBase ID: 13326
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1c(c(cc(c1)N)Cl)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
• InChIKey: KDGRQSQBUKTTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(4-methylpiperidin-1-yl)aniline
• Synonyms: 3-Chloro-4-(4-methyl-piperidin-1-yl)-phenylamine; 3-chloro-4-(4-methylpiperidin-1-yl)aniline

Database IDs

• MDL Number: MFCD03821862
• PubChem SID: 160976633
• PubChem CID: 937604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.816067
• LogD (pH = 7.4): 2.991031
• Log P: 2.9937937
• Molar Refractivity: 66.6824 cm^3
• Polarizability: 24.792637 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