N-(2,3-dimethylphenyl)-2-[(oxolan-2-ylmethyl)amino]acetamide hydrochloride

• ChemBase ID: 234201
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: c1(NC(=O)CNCC2OCCC2)c(c(ccc1)C)C.Cl
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCC1CCCO1.Cl
• InChI: InChI=1S/C15H22N2O2.ClH/c1-11-5-3-7-14(12(11)2)17-15(18)10-16-9-13-6-4-8-19-13;/h3,5,7,13,16H,4,6,8-10H2,1-2H3,(H,17,18);1H
• InChIKey: YOWLAQBQFYORES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-[(oxolan-2-ylmethyl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-[(oxolan-2-ylmethyl)amino]acetamide hydrochloride
• Synonyms: N-(2,3-dimethylphenyl)-2-[(tetrahydrofuran-2-ylmethyl)amino]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287175
• PubChem SID: 164290111
• PubChem CID: 16243296

CALCULATED PROPERTIES

• Acid pKa: 13.656485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35214567
• LogD (pH = 7.4): 1.3818319
• Log P: 2.1648386
• Molar Refractivity: 77.3924 cm^3
• Polarizability: 29.433264 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%
• Salt Data: HCl