4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline

C12H18N2O2 — CID 115763646

IUPAC4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
SMILESCCC(C)(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-5-12(3,4)13-10-7-6-9(2)8-11(10)14(15)16/h6-8,13H,5H2,1-4H3
InChIKeyXTGPBPKQMCBGLT-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.50
Rot. Bonds4

About 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline

4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline (PubChem CID 115763646) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
PubChem CID115763646
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
SMILESCCC(C)(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-5-12(3,4)13-10-7-6-9(2)8-11(10)14(15)16/h6-8,13H,5H2,1-4H3
InChIKeyXTGPBPKQMCBGLT-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
CID 107857071
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline (CID 115763646) is 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline is CCC(C)(C)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline?
The InChIKey is XTGPBPKQMCBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-12(3,4)13-10-7-6-9(2)8-11(10)14(15)16/h6-8,13H,5H2,1-4H3.
What are the key properties of 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline?
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115763646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).