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

C16H16FN3 — CID 62970389

IUPAC4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
SMILESCC(N)c1ccc(N(C)c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C16H16FN3/c1-11(19)13-5-8-16(15(17)9-13)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3
InChIKeyPFZRYIRUTBCJTI-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.48
Rot. Bonds3

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

4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile (PubChem CID 62970389) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
PubChem CID62970389
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
SMILESCC(N)c1ccc(N(C)c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C16H16FN3/c1-11(19)13-5-8-16(15(17)9-13)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3
InChIKeyPFZRYIRUTBCJTI-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-[4-(1-aminoethyl)-2-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-[(1R)-1-aminoethyl]-2-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 63368969
4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
CID 78935603
4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
CID 62970392
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
N-[4-[(1S)-1-aminoethyl]phenyl]-2-fluoro-N-methylaniline
CID 63368954
4-(1-aminoethyl)benzonitrile
CID 11544790
4-(1-aminoethyl)-2-chloro-N-(4-fluorophenyl)-N-methylaniline
CID 55131699
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
CID 62970546
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188888

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile?
The IUPAC name of 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile (CID 62970389) is 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile is CC(N)c1ccc(N(C)c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile?
The InChIKey is PFZRYIRUTBCJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-11(19)13-5-8-16(15(17)9-13)20(2)14-6-3-12(10-18)4-7-14/h3-9,11H,19H2,1-2H3.
What are the key properties of 4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile?
4-[4-(1-aminoethyl)-2-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-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile is sourced from PubChem (CID 62970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).