2-(3-ethoxy-4-nitro-N-propylanilino)ethanol

C13H20N2O4 — CID 63676653

IUPAC2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H20N2O4/c1-3-7-14(8-9-16)11-5-6-12(15(17)18)13(10-11)19-4-2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyWWFYOMMFOPEUIS-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.20
Rot. Bonds8

About 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol

2-(3-ethoxy-4-nitro-N-propylanilino)ethanol (PubChem CID 63676653) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
PubChem CID63676653
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H20N2O4/c1-3-7-14(8-9-16)11-5-6-12(15(17)18)13(10-11)19-4-2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyWWFYOMMFOPEUIS-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol?
The IUPAC name of 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol (CID 63676653) is 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol.
What is the SMILES notation for 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol?
The canonical SMILES for 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol is CCCN(CCO)c1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol?
The InChIKey is WWFYOMMFOPEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-7-14(8-9-16)11-5-6-12(15(17)18)13(10-11)19-4-2/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol?
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol has a molecular weight of 268.31 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitro-N-propylanilino)ethanol is sourced from PubChem (CID 63676653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).