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

• ChemBase ID: 23354
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(N)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H18N2O/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(14)9-11/h2-4,9-10H,5-8,14H2,1H3
• InChIKey: BOTHVSLHODTKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915908-51-9
• MDL Number: MFCD08691858
• PubChem SID: 160986661
• PubChem CID: 16778020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5769503
• LogD (pH = 7.4): 1.5796628
• Log P: 1.5796975
• Molar Refractivity: 66.3208 cm^3
• Polarizability: 24.61887 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false