1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol

C14H23N3O4 — CID 104695638

IUPAC1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
SMILESCCOc1cccc(NCC(C)(O)CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4/c1-5-21-12-8-6-7-11(13(12)17(19)20)15-9-14(2,18)10-16(3)4/h6-8,15,18H,5,9-10H2,1-4H3
InChIKeyJGUDADRUBASBLM-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.72
Rot. Bonds8

About 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol

1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol (PubChem CID 104695638) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
PubChem CID104695638
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
SMILESCCOc1cccc(NCC(C)(O)CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4/c1-5-21-12-8-6-7-11(13(12)17(19)20)15-9-14(2,18)10-16(3)4/h6-8,15,18H,5,9-10H2,1-4H3
InChIKeyJGUDADRUBASBLM-UHFFFAOYSA-N
XLogP1.72
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-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-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
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
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
1-(dimethylamino)-2-methyl-3-(5-methyl-2-nitroanilino)propan-2-ol
CID 103837715
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-ethoxybenzamide
CID 103840168
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol (CID 104695638) is 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol is CCOc1cccc(NCC(C)(O)CN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is JGUDADRUBASBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-21-12-8-6-7-11(13(12)17(19)20)15-9-14(2,18)10-16(3)4/h6-8,15,18H,5,9-10H2,1-4H3.
What are the key properties of 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol?
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 104695638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).