1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine

C11H17N3O3 — CID 106751571

IUPAC1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
SMILESCCN(CCOC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-13(6-7-17-2)9-4-5-11(14(15)16)10(12)8-9/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyWPQLMOFVGSBZEA-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.65
Rot. Bonds6

About 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine

1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106751571) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
PubChem CID106751571
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
SMILESCCN(CCOC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-13(6-7-17-2)9-4-5-11(14(15)16)10(12)8-9/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyWPQLMOFVGSBZEA-UHFFFAOYSA-N
XLogP1.65
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine
CID 106750035
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
CID 90811507
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
4-N,4-N-bis(2-methoxyethyl)-2-(3-nitrophenyl)benzene-1,4-diamine
CID 18371805
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine (CID 106751571) is 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine is CCN(CCOC)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is WPQLMOFVGSBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-13(6-7-17-2)9-4-5-11(14(15)16)10(12)8-9/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine?
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 239.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).