N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine

C17H18N2O4 — CID 133443552

IUPACN-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCOc1cc(NC2COc3ccc(C)cc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-3-22-17-9-12(5-6-15(17)19(20)21)18-14-10-23-16-7-4-11(2)8-13(14)16/h4-9,14,18H,3,10H2,1-2H3
InChIKeyBYEMFFZBWKLYTF-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.85
Rot. Bonds5

About N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine

N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 133443552) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID133443552
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCOc1cc(NC2COc3ccc(C)cc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-3-22-17-9-12(5-6-15(17)19(20)21)18-14-10-23-16-7-4-11(2)8-13(14)16/h4-9,14,18H,3,10H2,1-2H3
InChIKeyBYEMFFZBWKLYTF-UHFFFAOYSA-N
XLogP3.85
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.85
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

3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
6-fluoro-N-(3-methyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295731

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine (CID 133443552) is N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine is CCOc1cc(NC2COc3ccc(C)cc32)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is BYEMFFZBWKLYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-22-17-9-12(5-6-15(17)19(20)21)18-14-10-23-16-7-4-11(2)8-13(14)16/h4-9,14,18H,3,10H2,1-2H3.
What are the key properties of N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine?
N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 314.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-4-nitrophenyl)-5-methyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 133443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).