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

• ChemBase ID: 273937
• Molecular Formular: C11H22ClN3O
• Molecular Mass: 247.76488
• Monoisotopic Mass: 247.14514002
• SMILES: C(=O)(N1CCN(CC1)CCN)C1CCC1.Cl
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C1CCC1.Cl
• InChI: InChI=1S/C11H21N3O.ClH/c12-4-5-13-6-8-14(9-7-13)11(15)10-2-1-3-10;/h10H,1-9,12H2;1H
• InChIKey: CQRMPYPTKSATER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclobutanecarbonylpiperazin-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-cyclobutanecarbonylpiperazin-1-yl)ethanamine hydrochloride
• Synonyms: 2-(4-cyclobutanecarbonylpiperazin-1-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785579
• PubChem SID: 164329847
• PubChem CID: 53525779

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

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%