3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile

C18H20N2 — CID 60924468

IUPAC3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
SMILESCc1cc(C)c(NC(C)c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C18H20N2/c1-12-8-13(2)18(14(3)9-12)20-15(4)17-7-5-6-16(10-17)11-19/h5-10,15,20H,1-4H3
InChIKeyRYQMRNWSCLQAEI-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.66
Rot. Bonds3

About 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile

3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile (PubChem CID 60924468) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
PubChem CID60924468
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
SMILESCc1cc(C)c(NC(C)c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C18H20N2/c1-12-8-13(2)18(14(3)9-12)20-15(4)17-7-5-6-16(10-17)11-19/h5-10,15,20H,1-4H3
InChIKeyRYQMRNWSCLQAEI-UHFFFAOYSA-N
XLogP4.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2,4,6-trimethylanilino)ethyl]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

3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
3-[1-[4-(dimethylamino)-2-methylanilino]ethyl]benzonitrile
CID 43779661
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile (CID 60924468) is 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile is Cc1cc(C)c(NC(C)c2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile?
The InChIKey is RYQMRNWSCLQAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-12-8-13(2)18(14(3)9-12)20-15(4)17-7-5-6-16(10-17)11-19/h5-10,15,20H,1-4H3.
What are the key properties of 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile?
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile is sourced from PubChem (CID 60924468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).