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

• ChemBase ID: 243128
• Molecular Formular: C10H17ClN2O2
• Molecular Mass: 232.70718
• Monoisotopic Mass: 232.09785547
• SMILES: C(=O)(N(Cc1occc1)C)C(N)CC.Cl
• Canonical SMILES: CCC(C(=O)N(Cc1ccco1)C)N.Cl
• InChI: InChI=1S/C10H16N2O2.ClH/c1-3-9(11)10(13)12(2)7-8-5-4-6-14-8;/h4-6,9H,3,7,11H2,1-2H3;1H
• InChIKey: ODAVYAVVTSMNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578598
• PubChem SID: 164299038
• PubChem CID: 71757174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3150628
• LogD (pH = 7.4): -0.7053414
• Log P: 0.36894035
• Molar Refractivity: 53.6404 cm^3
• Polarizability: 20.981005 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%