3-ethoxy-4-nitro-N-(2-phenylethyl)aniline

C16H18N2O3 — CID 63671420

IUPAC3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
SMILESCCOc1cc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-2-21-16-12-14(8-9-15(16)18(19)20)17-11-10-13-6-4-3-5-7-13/h3-9,12,17H,2,10-11H2,1H3
InChIKeyUBFPDCFPVOJWQF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.65
Rot. Bonds7

About 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline

3-ethoxy-4-nitro-N-(2-phenylethyl)aniline (PubChem CID 63671420) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
PubChem CID63671420
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
SMILESCCOc1cc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-2-21-16-12-14(8-9-15(16)18(19)20)17-11-10-13-6-4-3-5-7-13/h3-9,12,17H,2,10-11H2,1H3
InChIKeyUBFPDCFPVOJWQF-UHFFFAOYSA-N
XLogP3.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447
N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
CID 103844258
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline (CID 63671420) is 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline is CCOc1cc(NCCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline?
The InChIKey is UBFPDCFPVOJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-21-16-12-14(8-9-15(16)18(19)20)17-11-10-13-6-4-3-5-7-13/h3-9,12,17H,2,10-11H2,1H3.
What are the key properties of 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline?
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline has a molecular weight of 286.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 63671420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).