3-(2-aminoethyl)-N-methylbenzamide

• ChemBase ID: 278111
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1cc(ccc1)CCN)NC
• Canonical SMILES: NCCc1cccc(c1)C(=O)NC
• InChI: InChI=1S/C10H14N2O/c1-12-10(13)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5-6,11H2,1H3,(H,12,13)
• InChIKey: YSSJGRJXMHDVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16806229
• PubChem SID: 164334021
• PubChem CID: 53621901

CALCULATED PROPERTIES

• Acid pKa: 14.956591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5456553
• LogD (pH = 7.4): -1.809432
• Log P: 0.46199182
• Molar Refractivity: 53.2615 cm^3
• Polarizability: 20.130472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%