2-amino-N-[2-(pyrrolidin-1-yl)ethyl]butanamide dihydrochloride

• ChemBase ID: 242325
• Molecular Formular: C10H23Cl2N3O
• Molecular Mass: 272.21512
• Monoisotopic Mass: 271.12181773
• SMILES: C(=O)(NCCN1CCCC1)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(C(=O)NCCN1CCCC1)N.Cl.Cl
• InChI: InChI=1S/C10H21N3O.2ClH/c1-2-9(11)10(14)12-5-8-13-6-3-4-7-13;;/h9H,2-8,11H2,1H3,(H,12,14);2*1H
• InChIKey: HXJBYKDHQKGNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(pyrrolidin-1-yl)ethyl]butanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(pyrrolidin-1-yl)ethyl]butanamide dihydrochloride
• Synonyms: 2-amino-N-[2-(pyrrolidin-1-yl)ethyl]butanamide dihydrochloride

Database IDs

• MDL Number: MFCD22566032
• PubChem SID: 164298235
• PubChem CID: 71756996

CALCULATED PROPERTIES

• Acid pKa: 15.975822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4159837
• LogD (pH = 7.4): -2.0916665
• Log P: -0.21501347
• Molar Refractivity: 57.3003 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%