2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride

• ChemBase ID: 242530
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: n1c(cc(o1)C)CN(C(=O)C(N)CC)C.Cl
• Canonical SMILES: CCC(C(=O)N(Cc1noc(c1)C)C)N.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c1-4-9(11)10(14)13(3)6-8-5-7(2)15-12-8;/h5,9H,4,6,11H2,1-3H3;1H
• InChIKey: VJHCBQQZDYYIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride
• Synonyms: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride

Database IDs

• MDL Number: MFCD22566063
• PubChem SID: 164298440
• PubChem CID: 71757038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.729737
• LogD (pH = 7.4): -1.1200176
• Log P: -0.04572767
• Molar Refractivity: 57.319 cm^3
• Polarizability: 21.884092 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.385

Product Information

• Purity: 95%