3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile

C15H21FN2O — CID 115234230

IUPAC3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCCOc1ccc(CCNCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,11H2,1-3H3
InChIKeyLXGAOOCFDSTISR-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile

3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234230) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
PubChem CID115234230
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCCOc1ccc(CCNCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,11H2,1-3H3
InChIKeyLXGAOOCFDSTISR-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200177
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]ethanol
CID 98014591
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234199
2-(4-ethoxy-3-fluorophenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261118
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
2,2-dimethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanenitrile
CID 115234193
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115244309
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
5-(4-ethoxy-3-fluorophenyl)-2-methylpentan-2-amine
CID 116925225
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
CID 115167384

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile (CID 115234230) is 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile is CCOc1ccc(CCNCC(C)(C)C#N)cc1F.
What is the InChIKey of 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile?
The InChIKey is LXGAOOCFDSTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,11H2,1-3H3.
What are the key properties of 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile?
3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile has a molecular weight of 264.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).