3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine

C14H15N3O3 — CID 63670571

IUPAC3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
SMILESCCOc1cc(Nc2cccc(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-2-20-14-9-12(6-7-13(14)17(18)19)16-11-5-3-4-10(15)8-11/h3-9,16H,2,15H2,1H3
InChIKeyFFZLRGHNYLNPAJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.32
Rot. Bonds5

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

3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine (PubChem CID 63670571) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
PubChem CID63670571
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
SMILESCCOc1cc(Nc2cccc(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-2-20-14-9-12(6-7-13(14)17(18)19)16-11-5-3-4-10(15)8-11/h3-9,16H,2,15H2,1H3
InChIKeyFFZLRGHNYLNPAJ-UHFFFAOYSA-N
XLogP3.32
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
5-(3-aminoanilino)-2-nitrophenol
CID 118874786
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
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
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine (CID 63670571) is 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine is CCOc1cc(Nc2cccc(N)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine?
The InChIKey is FFZLRGHNYLNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-14-9-12(6-7-13(14)17(18)19)16-11-5-3-4-10(15)8-11/h3-9,16H,2,15H2,1H3.
What are the key properties of 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine?
3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine has a molecular weight of 273.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine is sourced from PubChem (CID 63670571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).