3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline

C12H18N2O3 — CID 100936248

IUPAC3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
SMILESCOc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1N
InChIInChI=1S/C12H18N2O3/c1-7-9(14(15)16)6-8(12(2,3)4)11(17-5)10(7)13/h6H,13H2,1-5H3
InChIKeyZTSHFTBVEOOQSB-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.79
Rot. Bonds2

About 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline

3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline (PubChem CID 100936248) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
PubChem CID100936248
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
SMILESCOc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1N
InChIInChI=1S/C12H18N2O3/c1-7-9(14(15)16)6-8(12(2,3)4)11(17-5)10(7)13/h6H,13H2,1-5H3
InChIKeyZTSHFTBVEOOQSB-UHFFFAOYSA-N
XLogP2.79
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
4-methyl-3,5-dinitroaniline
CID 29574
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine
CID 63382358
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843321
3-methoxy-4-methyl-5-nitrophenol
CID 131555284
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline?
The IUPAC name of 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline (CID 100936248) is 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline.
What is the SMILES notation for 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline?
The canonical SMILES for 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline is COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1N.
What is the InChIKey of 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline?
The InChIKey is ZTSHFTBVEOOQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7-9(14(15)16)6-8(12(2,3)4)11(17-5)10(7)13/h6H,13H2,1-5H3.
What are the key properties of 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline?
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline is sourced from PubChem (CID 100936248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).