2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile

C15H21FN2O — CID 167938767

IUPAC2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile
SMILESCC(C#N)OCCNc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C15H21FN2O/c1-11(10-17)19-8-7-18-12-5-6-13(14(16)9-12)15(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3
InChIKeyCBEPGAPCYKPPIM-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile

2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile (PubChem CID 167938767) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile
PubChem CID167938767
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile
SMILESCC(C#N)OCCNc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C15H21FN2O/c1-11(10-17)19-8-7-18-12-5-6-13(14(16)9-12)15(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3
InChIKeyCBEPGAPCYKPPIM-UHFFFAOYSA-N
XLogP3.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-cyanoethoxy)ethylamino]benzamide
CID 114266170
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)aniline
CID 62809594
2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile
CID 167866023
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
CID 61228431
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
4-chloro-N-(2-propan-2-yloxyethyl)aniline
CID 60678961
3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
CID 61466785
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile?
The IUPAC name of 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile (CID 167938767) is 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile?
The canonical SMILES for 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile is CC(C#N)OCCNc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile?
The InChIKey is CBEPGAPCYKPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11(10-17)19-8-7-18-12-5-6-13(14(16)9-12)15(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3.
What are the key properties of 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile?
2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-3-fluoroanilino)ethoxy]propanenitrile is sourced from PubChem (CID 167938767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).