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

• ChemBase ID: 264503
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(N1C(C)CCCC1)c1cc(c(cc1)N)C
• Canonical SMILES: CC1CCCCN1C(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C14H20N2O/c1-10-9-12(6-7-13(10)15)14(17)16-8-4-3-5-11(16)2/h6-7,9,11H,3-5,8,15H2,1-2H3
• InChIKey: XNKOSPCLXTUOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045263
• PubChem SID: 164320413
• PubChem CID: 16772936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2199836
• LogD (pH = 7.4): 2.2226408
• Log P: 2.2226748
• Molar Refractivity: 71.2322 cm^3
• Polarizability: 26.383104 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%