4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline

C21H20N2O3 — CID 176843400

IUPAC4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1cc(-c2c(C)cccc2C)ccc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O3/c1-14-7-6-8-15(2)21(14)16-11-12-18(20(13-16)26-3)22-17-9-4-5-10-19(17)23(24)25/h4-13,22H,1-3H3
InChIKeyHQMBYMPHWVJPCP-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.63
Rot. Bonds5

About 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline

4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline (PubChem CID 176843400) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
PubChem CID176843400
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1cc(-c2c(C)cccc2C)ccc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O3/c1-14-7-6-8-15(2)21(14)16-11-12-18(20(13-16)26-3)22-17-9-4-5-10-19(17)23(24)25/h4-13,22H,1-3H3
InChIKeyHQMBYMPHWVJPCP-UHFFFAOYSA-N
XLogP5.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.63
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

4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
CID 63548373

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline (CID 176843400) is 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline is COc1cc(-c2c(C)cccc2C)ccc1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The InChIKey is HQMBYMPHWVJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-7-6-8-15(2)21(14)16-11-12-18(20(13-16)26-3)22-17-9-4-5-10-19(17)23(24)25/h4-13,22H,1-3H3.
What are the key properties of 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline has a molecular weight of 348.40 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline is sourced from PubChem (CID 176843400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).