3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 104830497

IUPAC3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-8(12(2,3)4)14-10-7-5-6-9(13)11(10)15(16)17/h5-8,14H,13H2,1-4H3
InChIKeyAWDLJXGVTGEGCZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.02
Rot. Bonds3

About 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine

3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 104830497) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
PubChem CID104830497
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-8(12(2,3)4)14-10-7-5-6-9(13)11(10)15(16)17/h5-8,14H,13H2,1-4H3
InChIKeyAWDLJXGVTGEGCZ-UHFFFAOYSA-N
XLogP3.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
2-N-(3,3-dimethylbutan-2-yl)benzene-1,2-diamine
CID 104827391
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80782253
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine (CID 104830497) is 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine is CC(Nc1cccc(N)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is AWDLJXGVTGEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(12(2,3)4)14-10-7-5-6-9(13)11(10)15(16)17/h5-8,14H,13H2,1-4H3.
What are the key properties of 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 104830497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).