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

• ChemBase ID: 12913
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: c1c(c(cc(c1)N)Cl)N1CCCCC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCCCC1
• InChI: InChI=1S/C11H15ClN2/c12-10-8-9(13)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2
• InChIKey: NIGYLYWAEONQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55403-26-4
• MDL Number: MFCD02221797
• PubChem SID: 160976220
• PubChem CID: 736350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5375087
• LogD (pH = 7.4): 2.7041705
• Log P: 2.7067745
• Molar Refractivity: 62.1338 cm^3
• Polarizability: 22.951374 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.797

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%