3-(aminomethyl)benzamide

• ChemBase ID: 255321
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(c1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H10N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H2,10,11)
• InChIKey: HYHLWVJLJXARGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)benzamide
• Synonyms: 3-(aminomethyl)benzamide

Database IDs

• CAS Number: 102562-86-7
• MDL Number: MFCD07186292
• PubChem SID: 164311231
• PubChem CID: 10103327

CALCULATED PROPERTIES

• Acid pKa: 14.444265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9592981
• LogD (pH = 7.4): -1.657422
• Log P: -0.050345454
• Molar Refractivity: 43.6098 cm^3
• Polarizability: 16.52052 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%; 97%