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

• ChemBase ID: 21562
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1c(N)cccc1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H18N2O/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9,14H2,1H3
• InChIKey: NEWJUESKKWKYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401589-03-5
• MDL Number: MFCD03015417
• PubChem SID: 160984869
• PubChem CID: 942439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2286885
• LogD (pH = 7.4): 2.2296848
• Log P: 2.2296975
• Molar Refractivity: 66.3208 cm^3
• Polarizability: 24.61995 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.602

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%