2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile

C12H15N3O3 — CID 84757401

IUPAC2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
SMILESCCN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c1-2-14(7-8-16)12(9-13)10-3-5-11(6-4-10)15(17)18/h3-6,12,16H,2,7-8H2,1H3
InChIKeyFOEAEIWXISOAHL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.47
Rot. Bonds6

About 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile

2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile (PubChem CID 84757401) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
PubChem CID84757401
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
SMILESCCN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c1-2-14(7-8-16)12(9-13)10-3-5-11(6-4-10)15(17)18/h3-6,12,16H,2,7-8H2,1H3
InChIKeyFOEAEIWXISOAHL-UHFFFAOYSA-N
XLogP1.47
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.47
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

3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757552
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
CID 82041498
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84758101

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile (CID 84757401) is 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile is CCN(CCO)C(C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile?
The InChIKey is FOEAEIWXISOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-14(7-8-16)12(9-13)10-3-5-11(6-4-10)15(17)18/h3-6,12,16H,2,7-8H2,1H3.
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile?
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 84757401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).