4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline

C14H22N2O4 — CID 104624092

IUPAC4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
SMILESCOCCC(C)(C)CNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(2,7-8-19-3)10-15-12-6-5-11(20-4)9-13(12)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyOXWRIKXSNVYJQV-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.08
Rot. Bonds8

About 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline

4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline (PubChem CID 104624092) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
PubChem CID104624092
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
SMILESCOCCC(C)(C)CNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(2,7-8-19-3)10-15-12-6-5-11(20-4)9-13(12)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyOXWRIKXSNVYJQV-UHFFFAOYSA-N
XLogP3.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline?
The IUPAC name of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline (CID 104624092) is 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline is COCCC(C)(C)CNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline?
The InChIKey is OXWRIKXSNVYJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,7-8-19-3)10-15-12-6-5-11(20-4)9-13(12)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline?
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline is sourced from PubChem (CID 104624092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).