2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine

C14H23N3O3 — CID 63887031

IUPAC2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-14(5-2,10-15)16-11-7-8-12(17(18)19)13(9-11)20-6-3/h7-9,16H,4-6,10,15H2,1-3H3
InChIKeyKOHPLAVSQAOVOZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.92
Rot. Bonds8

About 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine

2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine (PubChem CID 63887031) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
PubChem CID63887031
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-4-14(5-2,10-15)16-11-7-8-12(17(18)19)13(9-11)20-6-3/h7-9,16H,4-6,10,15H2,1-3H3
InChIKeyKOHPLAVSQAOVOZ-UHFFFAOYSA-N
XLogP2.92
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

2-ethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 63887824
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
CID 63670571
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine (CID 63887031) is 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine is CCOc1cc(NC(CC)(CC)CN)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine?
The InChIKey is KOHPLAVSQAOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-14(5-2,10-15)16-11-7-8-12(17(18)19)13(9-11)20-6-3/h7-9,16H,4-6,10,15H2,1-3H3.
What are the key properties of 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine?
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine is sourced from PubChem (CID 63887031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).