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

• ChemBase ID: 265153
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3
• InChIKey: NSBYIXFHERKEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(4-ethylpiperazine-1-carbonyl)aniline
• Synonyms: 4-[(4-ethylpiperazin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD04035365
• PubChem SID: 164321063
• PubChem CID: 1132820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0487287
• LogD (pH = 7.4): 0.4374713
• Log P: 0.6462398
• Molar Refractivity: 70.4289 cm^3
• Polarizability: 26.144653 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%