5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile

C13H18N2 — CID 107927024

IUPAC5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
SMILESCc1ccc(N(C)CC(C)C)c(C#N)c1
InChIInChI=1S/C13H18N2/c1-10(2)9-15(4)13-6-5-11(3)7-12(13)8-14/h5-7,10H,9H2,1-4H3
InChIKeyGHCZSEZTBHDWNX-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.96
Rot. Bonds3

About 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile

5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile (PubChem CID 107927024) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
PubChem CID107927024
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
SMILESCc1ccc(N(C)CC(C)C)c(C#N)c1
InChIInChI=1S/C13H18N2/c1-10(2)9-15(4)13-6-5-11(3)7-12(13)8-14/h5-7,10H,9H2,1-4H3
InChIKeyGHCZSEZTBHDWNX-UHFFFAOYSA-N
XLogP2.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
CID 107926782
2-[3-(dimethylamino)propyl-methylamino]-5-methylbenzonitrile
CID 107927497
2-(2-cyano-N,4-dimethylanilino)acetamide
CID 107927039
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 62303808
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
CID 114063783
5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile?
The IUPAC name of 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile (CID 107927024) is 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile is Cc1ccc(N(C)CC(C)C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile?
The InChIKey is GHCZSEZTBHDWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)9-15(4)13-6-5-11(3)7-12(13)8-14/h5-7,10H,9H2,1-4H3.
What are the key properties of 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile?
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 107927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).