N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

• ChemBase ID: 1809
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1c(cccc1CNC(=N)C)CN
• Canonical SMILES: NCc1cccc(c1)CNC(=N)C
• InChI: InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
• InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
• IUPAC Traditional name: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
• Synonyms: 5-Methylanthranilic Acid; 5-Methyl-2-aminobenzoic Acid; NSC 39154; NSC 50786; 2-Amino-5-methylbenzoic Acid; N-(3-(Aminomethyl)Benzyl)Acetamidine

Database IDs

• CAS Number: 2941-78-8
• PubChem SID: 160965265; 46507793
• PubChem CID: 1433

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.2340612
• LogD (pH = 7.4): -4.2782106
• Log P: 0.16739081
• Molar Refractivity: 64.9206 cm^3
• Polarizability: 21.092993 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -2.39
• Solubility (Water): 7.24e-01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light-Brown Solid
• Melting Point: 171-173°

DETAILS

DrugBank - DB02044

Drug information: experimental

REFERENCES

• Converso, A., et al.: Bioorg. Med. Chem. Lett., 19, 1240 (2009)