N-[3-(aminomethyl)phenyl]-2-methylbutanamide hydrochloride

• ChemBase ID: 258936
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(Nc1cc(CN)ccc1)C(CC)C.Cl
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1)CN)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-3-9(2)12(15)14-11-6-4-5-10(7-11)8-13;/h4-7,9H,3,8,13H2,1-2H3,(H,14,15);1H
• InChIKey: KXXZOABNQQGQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-methylbutanamide hydrochloride
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-methylbutanamide hydrochloride
• Synonyms: N-[3-(aminomethyl)phenyl]-2-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD11857895
• PubChem SID: 164314846
• PubChem CID: 42937478

CALCULATED PROPERTIES

• Acid pKa: 13.965493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.90836704
• LogD (pH = 7.4): 0.31747
• Log P: 2.0248153
• Molar Refractivity: 63.1968 cm^3
• Polarizability: 24.10349 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.48

Product Information

• Purity: 95%