3-(aminomethyl)-N-tert-butylbenzamide hydrochloride

• ChemBase ID: 269529
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(NC(C)(C)C)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)NC(C)(C)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13;/h4-7H,8,13H2,1-3H3,(H,14,15);1H
• InChIKey: LXXFYJLICCXMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-tert-butylbenzamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-tert-butylbenzamide hydrochloride
• Synonyms: 3-(aminomethyl)-N-tert-butylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD16990653
• PubChem SID: 164325439
• PubChem CID: 50988065

CALCULATED PROPERTIES

• Acid pKa: 15.094926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6808947
• LogD (pH = 7.4): -0.3768918
• Log P: 1.2272903
• Molar Refractivity: 62.3121 cm^3
• Polarizability: 23.892859 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%