N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride

C13H19Cl2N3O3 — CID 119653102

IUPACN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-13(2,7-15)8-16(3)12(18)10-5-4-9(14)6-11(10)17(19)20;/h4-6H,7-8,15H2,1-3H3;1H
InChIKeyMWHGFNXDOPJDBX-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.73
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride (PubChem CID 119653102) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
PubChem CID119653102
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c1-13(2,7-15)8-16(3)12(18)10-5-4-9(14)6-11(10)17(19)20;/h4-6H,7-8,15H2,1-3H3;1H
InChIKeyMWHGFNXDOPJDBX-UHFFFAOYSA-N
XLogP2.73
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.73
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-(3-amino-2,2-dimethylpropyl)-2-bromo-5-chloro-N-methylbenzamide;hydrochloride
CID 119656122
N-(3-amino-2,2-dimethylpropyl)-5-chloro-2-iodo-N-methylbenzamide;hydrochloride
CID 119653819
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
N-(3-amino-2,2-dimethylpropyl)-2-chloro-4-iodo-N-methylbenzamide;hydrochloride
CID 119654041
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-2-propoxybenzamide
CID 119652893

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride (CID 119653102) is N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride is CN(CC(C)(C)CN)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride?
The InChIKey is MWHGFNXDOPJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3.ClH/c1-13(2,7-15)8-16(3)12(18)10-5-4-9(14)6-11(10)17(19)20;/h4-6H,7-8,15H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.73, 5 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)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119653102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).