N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline

C14H22N2O5 — CID 114942777

IUPACN-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
SMILESCCOC(C)(C)CNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-6-21-14(2,3)9-15-10-7-12(19-4)13(20-5)8-11(10)16(17)18/h7-8,15H,6,9H2,1-5H3
InChIKeyCPMAVVQUPFXCQZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.84
Rot. Bonds8

About N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline

N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline (PubChem CID 114942777) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
PubChem CID114942777
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC NameN-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
SMILESCCOC(C)(C)CNc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-6-21-14(2,3)9-15-10-7-12(19-4)13(20-5)8-11(10)16(17)18/h7-8,15H,6,9H2,1-5H3
InChIKeyCPMAVVQUPFXCQZ-UHFFFAOYSA-N
XLogP2.84
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline?
The IUPAC name of N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline (CID 114942777) is N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline.
What is the SMILES notation for N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline?
The canonical SMILES for N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline is CCOC(C)(C)CNc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline?
The InChIKey is CPMAVVQUPFXCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-6-21-14(2,3)9-15-10-7-12(19-4)13(20-5)8-11(10)16(17)18/h7-8,15H,6,9H2,1-5H3.
What are the key properties of N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline?
N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline has a molecular weight of 298.34 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline is sourced from PubChem (CID 114942777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).