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

• ChemBase ID: 264500
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)c2cc(c(cc2)N)C)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C14H20N2O/c1-10-4-3-7-16(9-10)14(17)12-5-6-13(15)11(2)8-12/h5-6,8,10H,3-4,7,9,15H2,1-2H3
• InChIKey: PQDRWJUBXAQJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043191
• PubChem SID: 164320410
• PubChem CID: 16770901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1683574
• LogD (pH = 7.4): 2.1710384
• Log P: 2.1710727
• Molar Refractivity: 71.285 cm^3
• Polarizability: 26.383133 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%