1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol

C13H20N2O4 — CID 79389692

IUPAC1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-5-14(9-13(2,3)16)10-6-7-11(15(17)18)12(8-10)19-4/h6-8,16H,5,9H2,1-4H3
InChIKeyGWGVBVAUJQTNOE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.20
Rot. Bonds6

About 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol

1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol (PubChem CID 79389692) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
PubChem CID79389692
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-5-14(9-13(2,3)16)10-6-7-11(15(17)18)12(8-10)19-4/h6-8,16H,5,9H2,1-4H3
InChIKeyGWGVBVAUJQTNOE-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83001917
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
CID 80743991
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
CID 133495818

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol (CID 79389692) is 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is GWGVBVAUJQTNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-14(9-13(2,3)16)10-6-7-11(15(17)18)12(8-10)19-4/h6-8,16H,5,9H2,1-4H3.
What are the key properties of 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol?
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 79389692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).