2-(4-ethylpiperazine-1-carbonyl)aniline

• ChemBase ID: 60017
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H19N3O/c1-2-15-7-9-16(10-8-15)13(17)11-5-3-4-6-12(11)14/h3-6H,2,7-10,14H2,1H3
• InChIKey: MZJAZOQCXMKMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(4-ethylpiperazine-1-carbonyl)aniline
• Synonyms: {2-[(4-Ethylpiperazin-1-yl)carbonyl]phenyl}amine

Database IDs

• MDL Number: MFCD03015412
• PubChem SID: 162025758
• PubChem CID: 4388022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3475473
• LogD (pH = 7.4): 1.1063948
• Log P: 1.2962399
• Molar Refractivity: 70.4289 cm^3
• Polarizability: 26.146574 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false