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

• ChemBase ID: 285708
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1(CN2CCCCC2)c(ccc(c1)N)Cl
• Canonical SMILES: Clc1ccc(cc1CN1CCCCC1)N
• InChI: InChI=1S/C12H17ClN2/c13-12-5-4-11(14)8-10(12)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9,14H2
• InChIKey: MQWNBMBBDXMIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(piperidin-1-ylmethyl)aniline
• IUPAC Traditional name: 4-chloro-3-(piperidin-1-ylmethyl)aniline
• Synonyms: 4-chloro-3-(piperidin-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD10021402
• PubChem SID: 180671239
• PubChem CID: 28721451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18624717
• LogD (pH = 7.4): 1.585586
• Log P: 2.5401275
• Molar Refractivity: 66.2479 cm^3
• Polarizability: 25.165266 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%