3-chloro-2-(4-methylpiperidin-1-yl)aniline

• ChemBase ID: 30384
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(c2c(N)cccc2Cl)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C12H17ClN2/c1-9-5-7-15(8-6-9)12-10(13)3-2-4-11(12)14/h2-4,9H,5-8,14H2,1H3
• InChIKey: SIANBLRPQFBPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(4-methylpiperidin-1-yl)aniline
• Synonyms: 3-Chloro-2-(4-methyl-piperidin-1-yl)-phenylamine; 3-chloro-2-(4-methyl-1-piperidinyl)aniline

Database IDs

• CAS Number: 842965-35-9
• MDL Number: MFCD06010255
• PubChem SID: 160993691
• PubChem CID: 1079271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.990089
• LogD (pH = 7.4): 2.9937468
• Log P: 2.9937937
• Molar Refractivity: 66.6824 cm^3
• Polarizability: 24.793835 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