1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol

C13H20N2O5 — CID 83013242

IUPAC1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
SMILESCOCC(O)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O5/c1-9(2)20-13-6-10(4-5-12(13)15(17)18)14-7-11(16)8-19-3/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyGCDYTTXIPKJRGW-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.80
Rot. Bonds8

About 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol

1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol (PubChem CID 83013242) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
PubChem CID83013242
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
SMILESCOCC(O)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O5/c1-9(2)20-13-6-10(4-5-12(13)15(17)18)14-7-11(16)8-19-3/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyGCDYTTXIPKJRGW-UHFFFAOYSA-N
XLogP1.80
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.80
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'}

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Related Compounds

1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol?
The IUPAC name of 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol (CID 83013242) is 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol is COCC(O)CNc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol?
The InChIKey is GCDYTTXIPKJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9(2)20-13-6-10(4-5-12(13)15(17)18)14-7-11(16)8-19-3/h4-6,9,11,14,16H,7-8H2,1-3H3.
What are the key properties of 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol?
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol has a molecular weight of 284.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol is sourced from PubChem (CID 83013242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).