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

• ChemBase ID: 47637
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(c2c(cc(cc2)Cl)N)C(C)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)N)N1CCCCC1C
• InChI: InChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3
• InChIKey: GUYKONGIFFZKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(2-methylpiperidin-1-yl)aniline
• Synonyms: 5-Chloro-2-(2-methyl-1-piperidinyl)aniline

Database IDs

• CAS Number: 893751-38-7
• MDL Number: MFCD07365170
• PubChem SID: 162052400
• PubChem CID: 16777085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0858912
• LogD (pH = 7.4): 3.1228573
• Log P: 3.1233497
• Molar Refractivity: 66.5526 cm^3
• Polarizability: 24.778086 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