3-amino-4-[(dimethylamino)methyl]benzamide

• ChemBase ID: 277398
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: c1(c(cc(C(=O)N)cc1)N)CN(C)C
• Canonical SMILES: CN(Cc1ccc(cc1N)C(=O)N)C
• InChI: InChI=1S/C10H15N3O/c1-13(2)6-8-4-3-7(10(12)14)5-9(8)11/h3-5H,6,11H2,1-2H3,(H2,12,14)
• InChIKey: UGHUFQTXEZGDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(dimethylamino)methyl]benzamide
• IUPAC Traditional name: 3-amino-4-[(dimethylamino)methyl]benzamide
• Synonyms: 3-amino-4-[(dimethylamino)methyl]benzamide

Database IDs

• MDL Number: MFCD12167950
• PubChem SID: 164333308
• PubChem CID: 43375703

CALCULATED PROPERTIES

• Acid pKa: 14.632559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.808415
• LogD (pH = 7.4): -1.038585
• Log P: -0.063643076
• Molar Refractivity: 58.3795 cm^3
• Polarizability: 21.34511 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.468

Product Information

• Purity: 95%