3-chloro-4-(2-methylpiperidine-1-carbonyl)aniline

• ChemBase ID: 260726
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C(=O)(c1c(cc(cc1)N)Cl)N1C(C)CCCC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N1CCCCC1C
• InChI: InChI=1S/C13H17ClN2O/c1-9-4-2-3-7-16(9)13(17)11-6-5-10(15)8-12(11)14/h5-6,8-9H,2-4,7,15H2,1H3
• InChIKey: PPPHIROXFGRYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2-methylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 3-chloro-4-(2-methylpiperidine-1-carbonyl)aniline
• Synonyms: 3-chloro-4-[(2-methylpiperidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD09043702
• PubChem SID: 164316636
• PubChem CID: 16771406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3124223
• LogD (pH = 7.4): 2.313287
• Log P: 2.3132982
• Molar Refractivity: 70.9958 cm^3
• Polarizability: 26.512228 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%