N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride

C14H21BrClN3O3 — CID 119654188

IUPACN-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl
InChIInChI=1S/C14H20BrN3O3.ClH/c1-14(2,8-16)9-17(3)13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7H,6,8-9,16H2,1-3H3;1H
InChIKeyDYPCZROQUVWUKG-UHFFFAOYSA-N
MW394.70 g/mol
LogP2.76
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride (PubChem CID 119654188) has the molecular formula C14H21BrClN3O3 and a molecular weight of 394.70 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
PubChem CID119654188
Molecular FormulaC14H21BrClN3O3
Molecular Weight394.70 g/mol
Exact Mass393.05
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl
InChIInChI=1S/C14H20BrN3O3.ClH/c1-14(2,8-16)9-17(3)13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7H,6,8-9,16H2,1-3H3;1H
InChIKeyDYPCZROQUVWUKG-UHFFFAOYSA-N
XLogP2.76
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
N-(3-amino-2,2-dimethylpropyl)-2-(3-bromophenyl)-N-methylacetamide
CID 79652403
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
CID 119656848
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551744
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride (CID 119654188) is N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride is CN(CC(C)(C)CN)C(=O)Cc1ccc([N+](=O)[O-])cc1Br.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride?
The InChIKey is DYPCZROQUVWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3.ClH/c1-14(2,8-16)9-17(3)13(19)6-10-4-5-11(18(20)21)7-12(10)15;/h4-5,7H,6,8-9,16H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride has a molecular weight of 394.70 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119654188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).