1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol

C14H22N2O4 — CID 104695477

IUPAC1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cccc(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-9-14(3,17)10-15-11-7-6-8-12(20-5-2)13(11)16(18)19/h6-8,15,17H,4-5,9-10H2,1-3H3
InChIKeyJRIVUXGVAWIMTD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.96
Rot. Bonds8

About 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol

1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol (PubChem CID 104695477) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
PubChem CID104695477
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1cccc(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-9-14(3,17)10-15-11-7-6-8-12(20-5-2)13(11)16(18)19/h6-8,15,17H,4-5,9-10H2,1-3H3
InChIKeyJRIVUXGVAWIMTD-UHFFFAOYSA-N
XLogP2.96
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133469858
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol?
The IUPAC name of 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol (CID 104695477) is 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol.
What is the SMILES notation for 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol?
The canonical SMILES for 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol is CCCC(C)(O)CNc1cccc(OCC)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol?
The InChIKey is JRIVUXGVAWIMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-9-14(3,17)10-15-11-7-6-8-12(20-5-2)13(11)16(18)19/h6-8,15,17H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol?
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol is sourced from PubChem (CID 104695477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).