2-amino-N-(furan-2-ylmethyl)-3-methylbutanamide hydrochloride

• ChemBase ID: 49700
• Molecular Formular: C10H17ClN2O2
• Molecular Mass: 232.70718
• Monoisotopic Mass: 232.09785547
• SMILES: C(=O)(NCc1occc1)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)NCc1ccco1)N)C.Cl
• InChI: InChI=1S/C10H16N2O2.ClH/c1-7(2)9(11)10(13)12-6-8-4-3-5-14-8;/h3-5,7,9H,6,11H2,1-2H3,(H,12,13);1H
• InChIKey: MWVCSSLHSCBEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-(2-furylmethyl)-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562621
• PubChem SID: 162054463
• PubChem CID: 56832137

CALCULATED PROPERTIES

• Acid pKa: 13.165302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2125492
• LogD (pH = 7.4): -0.63065153
• Log P: 0.5102371
• Molar Refractivity: 53.2153 cm^3
• Polarizability: 20.981033 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false