2-(3,5-dimethylpiperidine-1-carbonyl)aniline

• ChemBase ID: 257228
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)c2c(N)cccc2)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)c1ccccc1N
• InChI: InChI=1S/C14H20N2O/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15/h3-6,10-11H,7-9,15H2,1-2H3
• InChIKey: HBRDSVZHQXKCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(3,5-dimethylpiperidine-1-carbonyl)aniline
• Synonyms: 2-[(3,5-dimethylpiperidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD08361908
• PubChem SID: 164313138
• PubChem CID: 16770188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6715746
• LogD (pH = 7.4): 2.6726108
• Log P: 2.672624
• Molar Refractivity: 70.7154 cm^3
• Polarizability: 26.46277 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%