3-(piperidine-1-carbonyl)aniline

• ChemBase ID: 17730
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1(C(=O)N2CCCCC2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H16N2O/c13-11-6-4-5-10(9-11)12(15)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,13H2
• InChIKey: AITMOJIGHBMWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)aniline
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)aniline
• Synonyms: 3-(piperidin-1-ylcarbonyl)aniline; (3-Amino-phenyl)-piperidin-1-yl-methanone

Database IDs

• CAS Number: 77201-13-9
• MDL Number: MFCD00503905
• PubChem SID: 160981037
• PubChem CID: 609056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2900482
• LogD (pH = 7.4): 1.2926452
• Log P: 1.2926785
• Molar Refractivity: 61.7722 cm^3
• Polarizability: 22.776663 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%