2-(3-tert-butylphenyl)butanenitrile

C14H19N — CID 139769184

IUPAC2-(3-tert-butylphenyl)butanenitrile
SMILESCCC(C#N)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H19N/c1-5-11(10-15)12-7-6-8-13(9-12)14(2,3)4/h6-9,11H,5H2,1-4H3
InChIKeyHWQRSONAZOPEBJ-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.00
Rot. Bonds2

About 2-(3-tert-butylphenyl)butanenitrile

2-(3-tert-butylphenyl)butanenitrile (PubChem CID 139769184) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)butanenitrile.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)butanenitrile
PubChem CID139769184
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-(3-tert-butylphenyl)butanenitrile
SMILESCCC(C#N)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H19N/c1-5-11(10-15)12-7-6-8-13(9-12)14(2,3)4/h6-9,11H,5H2,1-4H3
InChIKeyHWQRSONAZOPEBJ-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
ethane;2-phenylbutanenitrile
CID 91343198
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
1-tert-butyl-3-(diethoxymethyl)benzene
CID 146004634
1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326743
CID 23527699
CID 23527699
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-(3-tert-butylphenyl)propyl-dimethylsilane
CID 157076830
(1R)-1-(3-tert-butylphenyl)-N-methylethanamine
CID 131209247
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)butanenitrile?
The IUPAC name of 2-(3-tert-butylphenyl)butanenitrile (CID 139769184) is 2-(3-tert-butylphenyl)butanenitrile.
What is the SMILES notation for 2-(3-tert-butylphenyl)butanenitrile?
The canonical SMILES for 2-(3-tert-butylphenyl)butanenitrile is CCC(C#N)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)butanenitrile?
The InChIKey is HWQRSONAZOPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-5-11(10-15)12-7-6-8-13(9-12)14(2,3)4/h6-9,11H,5H2,1-4H3.
What are the key properties of 2-(3-tert-butylphenyl)butanenitrile?
2-(3-tert-butylphenyl)butanenitrile has a molecular weight of 201.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)butanenitrile is sourced from PubChem (CID 139769184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).