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

• ChemBase ID: 117726
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(N1CCN(CC1)CCN)C1CCCC1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C12H23N3O/c13-5-6-14-7-9-15(10-8-14)12(16)11-3-1-2-4-11/h11H,1-10,13H2
• InChIKey: RFVNNXJBTOUUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11620415
• PubChem SID: 162099072
• PubChem CID: 43251672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9166458
• LogD (pH = 7.4): -1.805239
• Log P: 0.13613312
• Molar Refractivity: 64.8604 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.416
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%; 95+%