3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline

C14H15N3O3 — CID 80724171

IUPAC3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-2-20-14-7-12(6-13(8-14)17(18)19)16-10-11-4-3-5-15-9-11/h3-9,16H,2,10H2,1H3
InChIKeyDVYLYTQKWZCWDG-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.00
Rot. Bonds6

About 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline

3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 80724171) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID80724171
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCCOc1cc(NCc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-2-20-14-7-12(6-13(8-14)17(18)19)16-10-11-4-3-5-15-9-11/h3-9,16H,2,10H2,1H3
InChIKeyDVYLYTQKWZCWDG-UHFFFAOYSA-N
XLogP3.00
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

N-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
N-(4-ethoxyphenyl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191396
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
2-ethoxy-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 55232938
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
4-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
CID 114071056
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline (CID 80724171) is 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline is CCOc1cc(NCc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is DVYLYTQKWZCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-14-7-12(6-13(8-14)17(18)19)16-10-11-4-3-5-15-9-11/h3-9,16H,2,10H2,1H3.
What are the key properties of 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline?
3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 273.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 80724171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).