2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol

C17H19ClN2O5 — CID 60506217

IUPAC2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C17H19ClN2O5/c1-11(19-14-5-4-13(18)10-15(14)20(22)23)12-3-6-16(25-8-7-21)17(9-12)24-2/h3-6,9-11,19,21H,7-8H2,1-2H3
InChIKeyGOWAYMINYJHMJA-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol

2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol (PubChem CID 60506217) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
PubChem CID60506217
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C17H19ClN2O5/c1-11(19-14-5-4-13(18)10-15(14)20(22)23)12-3-6-16(25-8-7-21)17(9-12)24-2/h3-6,9-11,19,21H,7-8H2,1-2H3
InChIKeyGOWAYMINYJHMJA-UHFFFAOYSA-N
XLogP3.80
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.80
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

N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 55829465
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
CID 55830532
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
2-fluoro-6-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]benzonitrile
CID 60506041
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol?
The IUPAC name of 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol (CID 60506217) is 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol?
The canonical SMILES for 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol is COc1cc(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCO.
What is the InChIKey of 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol?
The InChIKey is GOWAYMINYJHMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-11(19-14-5-4-13(18)10-15(14)20(22)23)12-3-6-16(25-8-7-21)17(9-12)24-2/h3-6,9-11,19,21H,7-8H2,1-2H3.
What are the key properties of 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol?
2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol has a molecular weight of 366.80 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 60506217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).