5-(aminomethyl)-N,N-dimethylfuran-2-carboxamide hydrochloride

• ChemBase ID: 55170
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: o1c(ccc1C(=O)N(C)C)CN.Cl
• Canonical SMILES: NCc1ccc(o1)C(=O)N(C)C.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-10(2)8(11)7-4-3-6(5-9)12-7;/h3-4H,5,9H2,1-2H3;1H
• InChIKey: FUHBMPGZALFRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N,N-dimethylfuran-2-carboxamide hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-N,N-dimethylfuran-2-carboxamide hydrochloride
• Synonyms: 5-(Aminomethyl)-N,N-dimethyl-2-furamide hydrochloride

Database IDs

• CAS Number: 893740-88-0
• MDL Number: MFCD13857422
• PubChem SID: 162059933
• PubChem CID: 47000760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7510216
• LogD (pH = 7.4): -1.0870109
• Log P: -0.6227456
• Molar Refractivity: 45.6716 cm^3
• Polarizability: 17.107573 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false