4-(4-cyclopropylpiperazin-1-yl)aniline

• ChemBase ID: 77010
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: N1(c2ccc(cc2)N)CCN(C2CC2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C1CC1
• InChI: InChI=1S/C13H19N3/c14-11-1-3-12(4-2-11)15-7-9-16(10-8-15)13-5-6-13/h1-4,13H,5-10,14H2
• InChIKey: BNJJOUMQLDDFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-cyclopropylpiperazin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-4-cyclopropylpiperazine, [4-(4-Aminophenyl)piperazin-1-yl]cyclopropane; 4-(4-Cyclopropylpiperazin-1-yl)aniline

Database IDs

• CAS Number: 700804-17-7
• MDL Number: MFCD09907330
• PubChem SID: 162041909
• PubChem CID: 24279184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.28496
• LogD (pH = 7.4): 0.78516406
• Log P: 1.5650479
• Molar Refractivity: 68.4483 cm^3
• Polarizability: 25.579807 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%