3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile

C13H17N — CID 65379308

IUPAC3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1cc(C)cc(CC(C)(C)C#N)c1
InChIInChI=1S/C13H17N/c1-10-5-11(2)7-12(6-10)8-13(3,4)9-14/h5-7H,8H2,1-4H3
InChIKeyWGSFMHBXWVRXFR-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.40
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile

3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile (PubChem CID 65379308) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
PubChem CID65379308
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1cc(C)cc(CC(C)(C)C#N)c1
InChIInChI=1S/C13H17N/c1-10-5-11(2)7-12(6-10)8-13(3,4)9-14/h5-7H,8H2,1-4H3
InChIKeyWGSFMHBXWVRXFR-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
m-Trifluoromethylphenylacetonitrile
CID 75360
3,4-Dimethylbenzonitrile
CID 89884
Benzenebutanenitrile
CID 74897
5-Tert-butyl-m-xylene
CID 7378
(4-tert-Butylphenyl)acetonitrile
CID 76784
2-Phenylhexanenitrile
CID 97799
3-Methyl-5-phenylpent-2-enenitrile
CID 1585264
1,3,5-Tri-tert-butylbenzene
CID 15089

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile (CID 65379308) is 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile is Cc1cc(C)cc(CC(C)(C)C#N)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is WGSFMHBXWVRXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-5-11(2)7-12(6-10)8-13(3,4)9-14/h5-7H,8H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile?
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 65379308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).