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

C14H20N2 — CID 81281924

IUPAC2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile
SMILESCCC(C)(C)N(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2/c1-6-14(3,4)16(5)13-8-7-12(10-15)11(2)9-13/h7-9H,6H2,1-5H3
InChIKeyXAFJZULAFACUEN-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.49
Rot. Bonds3

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

2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile (PubChem CID 81281924) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile
PubChem CID81281924
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile
SMILESCCC(C)(C)N(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2/c1-6-14(3,4)16(5)13-8-7-12(10-15)11(2)9-13/h7-9H,6H2,1-5H3
InChIKeyXAFJZULAFACUEN-UHFFFAOYSA-N
XLogP3.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile (CID 81281924) is 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile is CCC(C)(C)N(C)c1ccc(C#N)c(C)c1.
What is the InChIKey of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
The InChIKey is XAFJZULAFACUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-6-14(3,4)16(5)13-8-7-12(10-15)11(2)9-13/h7-9H,6H2,1-5H3.
What are the key properties of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile?
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 81281924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).