N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide

C15H23N3O3 — CID 115548666

IUPACN-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)C(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-10(15(2,3)4)17(6)14(19)11-8-7-9-12(16-5)13(11)18(20)21/h7-10,16H,1-6H3
InChIKeyOJTQYUCZZKUMNP-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.14
Rot. Bonds4

About N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide

N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548666) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
PubChem CID115548666
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)N(C)C(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-10(15(2,3)4)17(6)14(19)11-8-7-9-12(16-5)13(11)18(20)21/h7-10,16H,1-6H3
InChIKeyOJTQYUCZZKUMNP-UHFFFAOYSA-N
XLogP3.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.14
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-hydroxypropan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 104554331
N-methyl-3-(methylamino)-2-nitro-N-phenylbenzamide
CID 115548256
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
N-methyl-3-(methylamino)-2-nitro-N-pyridin-3-ylbenzamide
CID 115549122
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
CID 62180109
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-2-nitrobenzamide
CID 115549585
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115549162
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide (CID 115548666) is N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)N(C)C(C)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
The InChIKey is OJTQYUCZZKUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(15(2,3)4)17(6)14(19)11-8-7-9-12(16-5)13(11)18(20)21/h7-10,16H,1-6H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide?
N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide has a molecular weight of 293.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-N-methyl-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).