4-(piperidine-1-carbonyl)aniline

• ChemBase ID: 23418
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCCCC1
• InChI: InChI=1S/C12H16N2O/c13-11-6-4-10(5-7-11)12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9,13H2
• InChIKey: FQEGZNLIOFLYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(piperidine-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(1-piperidinyl)methanone; 4-(piperidin-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 42837-37-6
• MDL Number: MFCD00523645
• PubChem SID: 160986725
• PubChem CID: 577812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2891269
• LogD (pH = 7.4): 1.2926335
• Log P: 1.2926785
• Molar Refractivity: 61.7722 cm^3
• Polarizability: 22.77582 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