4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile

C16H16FN3 — CID 62970392

IUPAC4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
SMILESCC(N)c1c(F)cccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16FN3/c1-11(19)16-14(17)4-3-5-15(16)20(2)13-8-6-12(10-18)7-9-13/h3-9,11H,19H2,1-2H3
InChIKeyBUSYNZWKEZQEAZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.48
Rot. Bonds3

About 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile

4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile (PubChem CID 62970392) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
PubChem CID62970392
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
SMILESCC(N)c1c(F)cccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H16FN3/c1-11(19)16-14(17)4-3-5-15(16)20(2)13-8-6-12(10-18)7-9-13/h3-9,11H,19H2,1-2H3
InChIKeyBUSYNZWKEZQEAZ-UHFFFAOYSA-N
XLogP3.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1-aminoethyl)-3-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile (CID 62970392) is 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile is CC(N)c1c(F)cccc1N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile?
The InChIKey is BUSYNZWKEZQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-11(19)16-14(17)4-3-5-15(16)20(2)13-8-6-12(10-18)7-9-13/h3-9,11H,19H2,1-2H3.
What are the key properties of 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile?
4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile is sourced from PubChem (CID 62970392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).