4-(4-aminophenyl)piperazine-1-carbaldehyde

• ChemBase ID: 89507
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(CCN(c2ccc(cc2)N)CC1)C=O
• Canonical SMILES: O=CN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C11H15N3O/c12-10-1-3-11(4-2-10)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8,12H2
• InChIKey: JVOBBVGYFCRAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(4-aminophenyl)piperazine-1-carbaldehyde
• Synonyms: 1-(4-Aminophenyl)-4-formylpiperazine

Database IDs

• MDL Number: MFCD07783042
• PubChem SID: 162076387
• PubChem CID: 26966902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26540557
• LogD (pH = 7.4): 0.2641169
• Log P: 0.27767894
• Molar Refractivity: 61.0178 cm^3
• Polarizability: 22.294914 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true