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

• ChemBase ID: 14623
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1ccc(cc1)N)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9,14H2,1H3
• InChIKey: SOVNVUQEIMQSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(4-methylpiperidine-1-carbonyl)aniline
• Synonyms: (4-Amino-phenyl)-(4-methyl-piperidin-1-yl)-methanone; 4-[(4-methylpiperidin-1-yl)carbonyl]aniline

Database IDs

• CAS Number: 79868-20-5
• MDL Number: MFCD04035367
• PubChem SID: 160977930
• PubChem CID: 1132825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5765095
• LogD (pH = 7.4): 1.5796572
• Log P: 1.5796975
• Molar Refractivity: 66.3208 cm^3
• Polarizability: 24.618025 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.602

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%