4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline

C27H32N2O3 — CID 176843404

IUPAC4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H32N2O3/c1-26(2,3)20-14-19(15-21(17-20)27(4,5)6)18-12-13-23(25(16-18)32-7)28-22-10-8-9-11-24(22)29(30)31/h8-17,28H,1-7H3
InChIKeyAJAROXKRUNKCJT-UHFFFAOYSA-N
MW432.56 g/mol
LogP7.61
Rot. Bonds5

About 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline

4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline (PubChem CID 176843404) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
PubChem CID176843404
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H32N2O3/c1-26(2,3)20-14-19(15-21(17-20)27(4,5)6)18-12-13-23(25(16-18)32-7)28-22-10-8-9-11-24(22)29(30)31/h8-17,28H,1-7H3
InChIKeyAJAROXKRUNKCJT-UHFFFAOYSA-N
XLogP7.61
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 57.61
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-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843400
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843321
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
CID 170838262
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
CID 177078220
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline (CID 176843404) is 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline is COc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
The InChIKey is AJAROXKRUNKCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-26(2,3)20-14-19(15-21(17-20)27(4,5)6)18-12-13-23(25(16-18)32-7)28-22-10-8-9-11-24(22)29(30)31/h8-17,28H,1-7H3.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline?
4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline has a molecular weight of 432.56 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline is sourced from PubChem (CID 176843404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).