2-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide hydrochloride

• ChemBase ID: 242224
• Molecular Formular: C13H20BrClN2O
• Molecular Mass: 335.6677
• Monoisotopic Mass: 334.04475295
• SMILES: N(C(=O)C(N)CC)C(c1ccc(cc1)Br)(C)C.Cl
• Canonical SMILES: CCC(C(=O)NC(c1ccc(cc1)Br)(C)C)N.Cl
• InChI: InChI=1S/C13H19BrN2O.ClH/c1-4-11(15)12(17)16-13(2,3)9-5-7-10(14)8-6-9;/h5-8,11H,4,15H2,1-3H3,(H,16,17);1H
• InChIKey: GFOMDQOKJGEBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide hydrochloride
• Synonyms: 2-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide hydrochloride

Database IDs

• MDL Number: MFCD22566005
• PubChem SID: 164298134
• PubChem CID: 71756965

CALCULATED PROPERTIES

• Acid pKa: 13.025252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13657275
• LogD (pH = 7.4): 1.4708676
• Log P: 2.550922
• Molar Refractivity: 73.0326 cm^3
• Polarizability: 28.675337 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%