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

• ChemBase ID: 16713
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: c1(N2CCCCC2)c(cccc1Cl)N
• Canonical SMILES: Nc1cccc(c1N1CCCCC1)Cl
• InChI: InChI=1S/C11H15ClN2/c12-9-5-4-6-10(13)11(9)14-7-2-1-3-8-14/h4-6H,1-3,7-8,13H2
• InChIKey: QKXQIYIXTYLFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(piperidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(piperidin-1-yl)aniline
• Synonyms: 3-chloro-2-(piperidin-1-yl)aniline; (3-chloro-2-piperidin-1-ylphenyl)amine; 3-Chloro-2-piperidin-1-yl-phenylamine

Database IDs

• CAS Number: 58785-06-1
• MDL Number: MFCD04971011
• PubChem SID: 160980020
• PubChem CID: 952394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7032824
• LogD (pH = 7.4): 2.7067304
• Log P: 2.7067745
• Molar Refractivity: 62.1338 cm^3
• Polarizability: 22.952566 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