5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile

C18H19N — CID 135300980

IUPAC5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
SMILESCc1ccc(C)c(CCc2ccc(C)c(C#N)c2)c1
InChIInChI=1S/C18H19N/c1-13-4-5-14(2)17(10-13)9-8-16-7-6-15(3)18(11-16)12-19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJDHUWAUVEKYRFV-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.27
Rot. Bonds3

About 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile

5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile (PubChem CID 135300980) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
PubChem CID135300980
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
SMILESCc1ccc(C)c(CCc2ccc(C)c(C#N)c2)c1
InChIInChI=1S/C18H19N/c1-13-4-5-14(2)17(10-13)9-8-16-7-6-15(3)18(11-16)12-19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJDHUWAUVEKYRFV-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile
CID 82076657
(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
CID 88504589
(3-cyano-4-methylphenyl)methyl methanesulfonate
CID 118961989
2,5-dipropylbenzonitrile
CID 21491971
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile
CID 145431040
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile?
The IUPAC name of 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile (CID 135300980) is 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile?
The canonical SMILES for 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile is Cc1ccc(C)c(CCc2ccc(C)c(C#N)c2)c1.
What is the InChIKey of 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile?
The InChIKey is JDHUWAUVEKYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-13-4-5-14(2)17(10-13)9-8-16-7-6-15(3)18(11-16)12-19/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile?
5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile has a molecular weight of 249.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 135300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).