4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile

C16H16FN3O — CID 63593061

IUPAC4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
SMILESCCOc1cc(N(C)c2ccc(C#N)cc2)c(N)cc1F
InChIInChI=1S/C16H16FN3O/c1-3-21-16-9-15(14(19)8-13(16)17)20(2)12-6-4-11(10-18)5-7-12/h4-9H,3,19H2,1-2H3
InChIKeyDRDPFRCPNVGXHC-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.45
Rot. Bonds4

About 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile

4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile (PubChem CID 63593061) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
PubChem CID63593061
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
SMILESCCOc1cc(N(C)c2ccc(C#N)cc2)c(N)cc1F
InChIInChI=1S/C16H16FN3O/c1-3-21-16-9-15(14(19)8-13(16)17)20(2)12-6-4-11(10-18)5-7-12/h4-9H,3,19H2,1-2H3
InChIKeyDRDPFRCPNVGXHC-UHFFFAOYSA-N
XLogP3.45
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile 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

4-ethoxy-5-fluoro-2-N-methyl-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63981601
2-N-(2,4-dimethylphenyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 63594129
4-ethoxy-5-fluoro-2-N-methyl-2-N-propylbenzene-1,2-diamine
CID 63594460
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine
CID 115125388
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
CID 62970763
2-[2-amino-5-ethoxy-4-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 63593222
2-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)acetamide
CID 63592682
3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile
CID 63594298
4-ethoxy-5-fluoro-2-N-methyl-2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 63592517
4-ethoxy-5-fluoro-2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 63592689

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile?
The IUPAC name of 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile (CID 63593061) is 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile.
What is the SMILES notation for 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile?
The canonical SMILES for 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile is CCOc1cc(N(C)c2ccc(C#N)cc2)c(N)cc1F.
What is the InChIKey of 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile?
The InChIKey is DRDPFRCPNVGXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-3-21-16-9-15(14(19)8-13(16)17)20(2)12-6-4-11(10-18)5-7-12/h4-9H,3,19H2,1-2H3.
What are the key properties of 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile?
4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile is sourced from PubChem (CID 63593061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).