4-(4-cyclohexylpiperazin-1-yl)aniline

• ChemBase ID: 77007
• Molecular Formular: C16H25N3
• Molecular Mass: 259.3898
• Monoisotopic Mass: 259.20484782
• SMILES: N1(c2ccc(cc2)N)CCN(C2CCCCC2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H25N3/c17-14-6-8-16(9-7-14)19-12-10-18(11-13-19)15-4-2-1-3-5-15/h6-9,15H,1-5,10-13,17H2
• InChIKey: ZAMDJKJYSOHKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-cyclohexylpiperazin-1-yl)aniline
• Synonyms: 4-(4-Cyclohexylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD08165768
• PubChem SID: 162041906
• PubChem CID: 9161559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7116812
• LogD (pH = 7.4): 1.0718938
• Log P: 2.898754
• Molar Refractivity: 82.2513 cm^3
• Polarizability: 31.1165 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant