2-{[4-(aminomethyl)phenyl]formamido}acetamide

• ChemBase ID: 259013
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=O)(NCC(=O)N)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCC(=O)N
• InChI: InChI=1S/C10H13N3O2/c11-5-7-1-3-8(4-2-7)10(15)13-6-9(12)14/h1-4H,5-6,11H2,(H2,12,14)(H,13,15)
• InChIKey: LMVHDIFTWGMVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(aminomethyl)phenyl]formamido}acetamide
• IUPAC Traditional name: 2-{[4-(aminomethyl)phenyl]formamido}acetamide
• Synonyms: 2-{[4-(aminomethyl)phenyl]formamido}acetamide

Database IDs

• MDL Number: MFCD09048896
• PubChem SID: 164314923
• PubChem CID: 16776450

CALCULATED PROPERTIES

• Acid pKa: 14.802146
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.1306157
• LogD (pH = 7.4): -3.1002867
• Log P: -1.1556287
• Molar Refractivity: 56.4133 cm^3
• Polarizability: 21.431726 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.308

Product Information

• Purity: 95%