2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile

C14H19FN2O — CID 115253656

IUPAC2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
SMILESCCOc1ccc(N(C)CC(C#N)CC)cc1F
InChIInChI=1S/C14H19FN2O/c1-4-11(9-16)10-17(3)12-6-7-14(18-5-2)13(15)8-12/h6-8,11H,4-5,10H2,1-3H3
InChIKeyMDFGYPBSMGZSCB-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.21
Rot. Bonds6

About 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile

2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile (PubChem CID 115253656) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
PubChem CID115253656
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
SMILESCCOc1ccc(N(C)CC(C#N)CC)cc1F
InChIInChI=1S/C14H19FN2O/c1-4-11(9-16)10-17(3)12-6-7-14(18-5-2)13(15)8-12/h6-8,11H,4-5,10H2,1-3H3
InChIKeyMDFGYPBSMGZSCB-UHFFFAOYSA-N
XLogP3.21
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile 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

N'-(4-ethoxy-3-fluorophenyl)-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251344
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
CID 115254343
2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
CID 115253621
2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
CID 115253627
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
CID 115130268
2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
CID 115253625
4-(4-ethoxy-3-fluoro-N-methylanilino)cyclohexan-1-ol
CID 115149430
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
CID 115162416
2-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylacetamide
CID 115161900
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
4-ethoxy-3-fluoro-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210222

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile?
The IUPAC name of 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile (CID 115253656) is 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile?
The canonical SMILES for 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile is CCOc1ccc(N(C)CC(C#N)CC)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile?
The InChIKey is MDFGYPBSMGZSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-4-11(9-16)10-17(3)12-6-7-14(18-5-2)13(15)8-12/h6-8,11H,4-5,10H2,1-3H3.
What are the key properties of 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile?
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile has a molecular weight of 250.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile is sourced from PubChem (CID 115253656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).