N-(2-aminoethyl)-3-methylbenzamide

• ChemBase ID: 261921
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1cc(ccc1)C)NCCN
• Canonical SMILES: NCCNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H14N2O/c1-8-3-2-4-9(7-8)10(13)12-6-5-11/h2-4,7H,5-6,11H2,1H3,(H,12,13)
• InChIKey: DFZWITBKVUVDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-methylbenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-methylbenzamide
• Synonyms: N-(2-aminoethyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD09730911
• PubChem SID: 164317831
• PubChem CID: 4319109

CALCULATED PROPERTIES

• Acid pKa: 15.067621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1777391
• LogD (pH = 7.4): -0.9837857
• Log P: 0.76399976
• Molar Refractivity: 53.0241 cm^3
• Polarizability: 20.132257 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 41°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%