N-[3-(aminomethyl)phenyl]-2-(dimethylamino)acetamide

• ChemBase ID: 258902
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(Nc1cc(CN)ccc1)CN(C)C
• Canonical SMILES: NCc1cccc(c1)NC(=O)CN(C)C
• InChI: InChI=1S/C11H17N3O/c1-14(2)8-11(15)13-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3,(H,13,15)
• InChIKey: PSFCJHWURMOJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-(dimethylamino)acetamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-(dimethylamino)acetamide

Database IDs

• MDL Number: MFCD09736439
• PubChem SID: 164314812
• PubChem CID: 16789669

CALCULATED PROPERTIES

• Acid pKa: 13.42571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3645186
• LogD (pH = 7.4): -1.6740941
• Log P: 0.2282231
• Molar Refractivity: 62.8234 cm^3
• Polarizability: 23.783432 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.15

Product Information

• Purity: 95%