4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile

C14H20N2 — CID 62302957

IUPAC4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1cc(C)ccc1C#N
InChIInChI=1S/C14H20N2/c1-5-6-12(3)16(4)14-9-11(2)7-8-13(14)10-15/h7-9,12H,5-6H2,1-4H3
InChIKeyIVGLKKLDKGUIGW-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.49
Rot. Bonds4

About 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile

4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile (PubChem CID 62302957) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
PubChem CID62302957
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1cc(C)ccc1C#N
InChIInChI=1S/C14H20N2/c1-5-6-12(3)16(4)14-9-11(2)7-8-13(14)10-15/h7-9,12H,5-6H2,1-4H3
InChIKeyIVGLKKLDKGUIGW-UHFFFAOYSA-N
XLogP3.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 62303808
4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114902255
4-methyl-2-pentan-2-yloxybenzonitrile
CID 102981671
2-(N-ethyl-4-methylanilino)-4-methylbenzonitrile
CID 63512162
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818
4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62302137
2-[ethyl(2-methylprop-2-enyl)amino]-4-methylbenzonitrile
CID 62303454
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-(2-cyano-N,5-dimethylanilino)acetic acid
CID 62308954

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile (CID 62302957) is 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile is CCCC(C)N(C)c1cc(C)ccc1C#N.
What is the InChIKey of 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile?
The InChIKey is IVGLKKLDKGUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-6-12(3)16(4)14-9-11(2)7-8-13(14)10-15/h7-9,12H,5-6H2,1-4H3.
What are the key properties of 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile?
4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile is sourced from PubChem (CID 62302957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).