4-(aminomethyl)benzamide

• ChemBase ID: 34626
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1c(ccc(c1)C(=O)N)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H10N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H2,10,11)
• InChIKey: JKIHDSIADUBKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzamide
• IUPAC Traditional name: 4-(aminomethyl)benzamide
• Synonyms: 4-(Aminomethyl)benzamide

Database IDs

• CAS Number: 369-53-9
• MDL Number: MFCD06357911
• PubChem SID: 160997933
• PubChem CID: 2512818

CALCULATED PROPERTIES

• Acid pKa: 14.48816
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0256646
• LogD (pH = 7.4): -1.9974144
• Log P: -0.050345454
• Molar Refractivity: 43.6098 cm^3
• Polarizability: 16.52047 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.393

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%