2-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide hydrochloride

• ChemBase ID: 242328
• Molecular Formular: C10H17ClN2OS
• Molecular Mass: 248.77278
• Monoisotopic Mass: 248.07501185
• SMILES: C(=O)(N(Cc1sccc1)C)C(N)CC.Cl
• Canonical SMILES: CCC(C(=O)N(Cc1cccs1)C)N.Cl
• InChI: InChI=1S/C10H16N2OS.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: AGOAWHHMDJDKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide hydrochloride
• Synonyms: 2-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD22566035
• PubChem SID: 164298238
• PubChem CID: 71756999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.462441
• LogD (pH = 7.4): 0.14727212
• Log P: 1.2215751
• Molar Refractivity: 58.1394 cm^3
• Polarizability: 22.765337 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.013

Product Information

• Purity: 95%