N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline

C14H22N2O4 — CID 80725255

IUPACN-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC(C)COCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-6-20-14-8-12(7-13(9-14)16(17)18)15-11(3)10-19-5-2/h7-9,11,15H,4-6,10H2,1-3H3
InChIKeyHOAQBXPKYIVUEB-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.22
Rot. Bonds9

About N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline

N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline (PubChem CID 80725255) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
PubChem CID80725255
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NC(C)COCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-6-20-14-8-12(7-13(9-14)16(17)18)15-11(3)10-19-5-2/h7-9,11,15H,4-6,10H2,1-3H3
InChIKeyHOAQBXPKYIVUEB-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.22
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

4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
N-(1-methoxy-3-methylbutan-2-yl)-3-nitro-5-propoxyaniline
CID 80732434
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80813774
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline (CID 80725255) is N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline is CCCOc1cc(NC(C)COCC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline?
The InChIKey is HOAQBXPKYIVUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-6-20-14-8-12(7-13(9-14)16(17)18)15-11(3)10-19-5-2/h7-9,11,15H,4-6,10H2,1-3H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline?
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline has a molecular weight of 282.34 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80725255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).