4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile

C17H17N3O3 — CID 133289758

IUPAC4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
SMILESCCOc1ccccc1CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-2-23-17-6-4-3-5-14(17)9-10-19-15-8-7-13(12-18)11-16(15)20(21)22/h3-8,11,19H,2,9-10H2,1H3
InChIKeyFMKZEKNTVKPYER-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.52
Rot. Bonds7

About 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile

4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile (PubChem CID 133289758) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
PubChem CID133289758
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
SMILESCCOc1ccccc1CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-2-23-17-6-4-3-5-14(17)9-10-19-15-8-7-13(12-18)11-16(15)20(21)22/h3-8,11,19H,2,9-10H2,1H3
InChIKeyFMKZEKNTVKPYER-UHFFFAOYSA-N
XLogP3.52
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.52
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

4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile (CID 133289758) is 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile is CCOc1ccccc1CCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The InChIKey is FMKZEKNTVKPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-17-6-4-3-5-14(17)9-10-19-15-8-7-13(12-18)11-16(15)20(21)22/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile?
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile has a molecular weight of 311.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133289758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).