2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile

C14H19N — CID 116931638

IUPAC2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1ccc(CC(C#N)C(C)C)cc1C
InChIInChI=1S/C14H19N/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8H2,1-4H3
InChIKeyJBGBUWGPRFAHOR-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.64
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile

2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116931638) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116931638
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
SMILESCc1ccc(CC(C#N)C(C)C)cc1C
InChIInChI=1S/C14H19N/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8H2,1-4H3
InChIKeyJBGBUWGPRFAHOR-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-3-(3,4-dimethylphenyl)propanenitrile
CID 82054377
2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
CID 55163673
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
CID 116999885
3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile
CID 116997500
4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
CID 66035218
1-(3,4-dimethylphenyl)-3-methoxy-4-methylpentan-2-amine
CID 116719832
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile (CID 116931638) is 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile is Cc1ccc(CC(C#N)C(C)C)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is JBGBUWGPRFAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile?
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 201.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116931638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).