2-(piperidine-1-carbonyl)aniline

• ChemBase ID: 15796
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c1ccc(c(c1)C(=O)N1CCCCC1)N
• Canonical SMILES: Nc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C12H16N2O/c13-11-7-3-2-6-10(11)12(15)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9,13H2
• InChIKey: YJTQPHOSNYIGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(piperidine-1-carbonyl)aniline
• Synonyms: [2-(Piperidin-1-ylcarbonyl)phenyl]amine; 2-(piperidin-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 39630-25-6
• MDL Number: MFCD00448737
• PubChem SID: 160979103
• PubChem CID: 558730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9417112
• LogD (pH = 7.4): 1.9426662
• Log P: 1.9426785
• Molar Refractivity: 61.7722 cm^3
• Polarizability: 22.777739 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%