2-(4-cyclohexanecarbonylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 117727
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(N1CCN(CC1)CCN)C1CCCCC1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C13H25N3O/c14-6-7-15-8-10-16(11-9-15)13(17)12-4-2-1-3-5-12/h12H,1-11,14H2
• InChIKey: QOEZKABHHOSGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexanecarbonylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-cyclohexanecarbonylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-cyclohexanecarbonylpiperazin-1-yl)ethan-1-amine; {2-[4-(cyclohexylcarbonyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD10015952
• PubChem SID: 162089407
• PubChem CID: 28705734

CALCULATED PROPERTIES

• Molar Refractivity: 69.4614 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4720788
• LogD (pH = 7.4): -1.3606703
• Log P: 0.58070177

PROPERTIES

Physical Property

• Partition Coefficient: 0.026
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%; 95+%