N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride

C14H21BrClN3O3 — CID 119606827

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl
InChIInChI=1S/C14H20BrN3O3.ClH/c1-9(2)14(3,8-16)17-13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,19);1H
InChIKeyLGDUQCWAVTYPQK-UHFFFAOYSA-N
MW394.70 g/mol
LogP2.81
Rot. Bonds6

About N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride

N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride (PubChem CID 119606827) has the molecular formula C14H21BrClN3O3 and a molecular weight of 394.70 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
PubChem CID119606827
Molecular FormulaC14H21BrClN3O3
Molecular Weight394.70 g/mol
Exact Mass393.05
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
SMILESCC(C)C(C)(CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl
InChIInChI=1S/C14H20BrN3O3.ClH/c1-9(2)14(3,8-16)17-13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,19);1H
InChIKeyLGDUQCWAVTYPQK-UHFFFAOYSA-N
XLogP2.81
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119605451
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
CID 119654188
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
N-(1-amino-2,3-dimethylbutan-2-yl)-2-phenylacetamide;hydrochloride
CID 119608428

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride (CID 119606827) is N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride is CC(C)C(C)(CN)NC(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is LGDUQCWAVTYPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3.ClH/c1-9(2)14(3,8-16)17-13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,19);1H.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride?
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 394.70 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 119606827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).