2-amino-N-[1-(furan-2-yl)ethyl]-4-methylpentanamide hydrochloride

• ChemBase ID: 242918
• Molecular Formular: C12H21ClN2O2
• Molecular Mass: 260.76034
• Monoisotopic Mass: 260.1291556
• SMILES: C(=O)(NC(c1occc1)C)C(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(C(=O)NC(c1ccco1)C)N)C.Cl
• InChI: InChI=1S/C12H20N2O2.ClH/c1-8(2)7-10(13)12(15)14-9(3)11-5-4-6-16-11;/h4-6,8-10H,7,13H2,1-3H3,(H,14,15);1H
• InChIKey: QCDZSAYLXJMSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(furan-2-yl)ethyl]-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(furan-2-yl)ethyl]-4-methylpentanamide hydrochloride
• Synonyms: 2-amino-N-[1-(furan-2-yl)ethyl]-4-methylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD22578544
• PubChem SID: 164298828
• PubChem CID: 71757113

CALCULATED PROPERTIES

• Acid pKa: 12.989116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3855335
• LogD (pH = 7.4): 0.22737454
• Log P: 1.2934271
• Molar Refractivity: 62.3121 cm^3
• Polarizability: 24.657158 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%