2-(4-methylphenyl)-3-phenylbutanenitrile

C17H17N — CID 82140186

IUPAC2-(4-methylphenyl)-3-phenylbutanenitrile
SMILESCc1ccc(C(C#N)C(C)c2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-13-8-10-16(11-9-13)17(12-18)14(2)15-6-4-3-5-7-15/h3-11,14,17H,1-2H3
InChIKeyKUFVRBTXEICSIG-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.41
Rot. Bonds3

About 2-(4-methylphenyl)-3-phenylbutanenitrile

2-(4-methylphenyl)-3-phenylbutanenitrile (PubChem CID 82140186) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-phenylbutanenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-phenylbutanenitrile
PubChem CID82140186
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name2-(4-methylphenyl)-3-phenylbutanenitrile
SMILESCc1ccc(C(C#N)C(C)c2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-13-8-10-16(11-9-13)17(12-18)14(2)15-6-4-3-5-7-15/h3-11,14,17H,1-2H3
InChIKeyKUFVRBTXEICSIG-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
CID 124673889
2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
CID 82140224
(2R)-2-(benzhydrylamino)-2-(4-methylphenyl)acetonitrile
CID 71293872
(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile
CID 10397236
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
3-bromo-2,3-diphenylpropanenitrile
CID 14451941
[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
CID 42107662
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-phenylbutanenitrile?
The IUPAC name of 2-(4-methylphenyl)-3-phenylbutanenitrile (CID 82140186) is 2-(4-methylphenyl)-3-phenylbutanenitrile.
What is the SMILES notation for 2-(4-methylphenyl)-3-phenylbutanenitrile?
The canonical SMILES for 2-(4-methylphenyl)-3-phenylbutanenitrile is Cc1ccc(C(C#N)C(C)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-phenylbutanenitrile?
The InChIKey is KUFVRBTXEICSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-13-8-10-16(11-9-13)17(12-18)14(2)15-6-4-3-5-7-15/h3-11,14,17H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-3-phenylbutanenitrile?
2-(4-methylphenyl)-3-phenylbutanenitrile has a molecular weight of 235.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-phenylbutanenitrile is sourced from PubChem (CID 82140186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).