3-(piperazine-1-carbonyl)aniline

• ChemBase ID: 266363
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(N1CCNCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C11H15N3O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7,12H2
• InChIKey: IJYVPSDPBBQRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)aniline
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)aniline
• Synonyms: 3-[(piperazin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD12192622
• PubChem SID: 164322273
• PubChem CID: 43531665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3701317
• LogD (pH = 7.4): -0.6537688
• Log P: -0.09361607
• Molar Refractivity: 60.3856 cm^3
• Polarizability: 22.462843 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%