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

• ChemBase ID: 117722
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C(=O)(N1CCN(CC1)CCN)C1CCC1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C11H21N3O/c12-4-5-13-6-8-14(9-7-13)11(15)10-2-1-3-10/h10H,1-9,12H2
• InChIKey: RCTSZMYILANKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11620416
• PubChem SID: 162102558
• PubChem CID: 43251673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3612137
• LogD (pH = 7.4): -2.2498076
• Log P: -0.30843553
• Molar Refractivity: 60.2594 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.858
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%; 95+%