4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)aniline

• ChemBase ID: 256518
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)N1C(CCCC1C)C
• Canonical SMILES: CC1CCCC(N1C(=O)c1cc(Cl)ccc1N)C
• InChI: InChI=1S/C14H19ClN2O/c1-9-4-3-5-10(2)17(9)14(18)12-8-11(15)6-7-13(12)16/h6-10H,3-5,16H2,1-2H3
• InChIKey: NLBAGVYULQARLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)aniline
• Synonyms: 4-chloro-2-[(2,6-dimethylpiperidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD09730900
• PubChem SID: 164312428
• PubChem CID: 16784167

CALCULATED PROPERTIES

• Acid pKa: 19.976131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3796723
• LogD (pH = 7.4): 3.3798707
• Log P: 3.379873
• Molar Refractivity: 75.4146 cm^3
• Polarizability: 28.322514 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%