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

• ChemBase ID: 66034
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: c1(N2CCCCC2)cc(ccc1N)Cl
• Canonical SMILES: Nc1ccc(cc1N1CCCCC1)Cl
• InChI: InChI=1S/C11H15ClN2/c12-9-4-5-10(13)11(8-9)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2
• InChIKey: LCMXORPWQZAMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(piperidin-1-yl)aniline
• IUPAC Traditional name: 4-chloro-2-(piperidin-1-yl)aniline
• Synonyms: 4-Chloro-2-(piperidin-1-yl)aniline

Database IDs

• MDL Number: MFCD22126128
• PubChem SID: 162031773
• PubChem CID: 66545138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.701838
• LogD (pH = 7.4): 2.706712
• Log P: 2.7067745
• Molar Refractivity: 62.1338 cm^3
• Polarizability: 22.936579 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%