2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile

C18H16N2 — CID 138574721

IUPAC2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
SMILESCc1ccc(CC(C)c2ccc(C#N)cc2)c(C#N)c1
InChIInChI=1S/C18H16N2/c1-13-3-6-17(18(9-13)12-20)10-14(2)16-7-4-15(11-19)5-8-16/h3-9,14H,10H2,1-2H3
InChIKeyCHUJKOCCAKYKJH-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.08
Rot. Bonds3

About 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile

2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile (PubChem CID 138574721) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
PubChem CID138574721
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
SMILESCc1ccc(CC(C)c2ccc(C#N)cc2)c(C#N)c1
InChIInChI=1S/C18H16N2/c1-13-3-6-17(18(9-13)12-20)10-14(2)16-7-4-15(11-19)5-8-16/h3-9,14H,10H2,1-2H3
InChIKeyCHUJKOCCAKYKJH-UHFFFAOYSA-N
XLogP4.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diphenylacetonitrile
CID 6837
4-Isopropylbenzonitrile
CID 26289
9-Cyanoanthracene
CID 14586
2-Cyano-4'-methylbiphenyl
CID 145512
1-Naphthalenecarbonitrile
CID 6846
3,4-Dimethylbenzonitrile
CID 89884
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
CID 22570
1-Naphthaleneacetonitrile
CID 8596
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
9-Phenanthrenecarbonitrile
CID 17279

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile?
The IUPAC name of 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile (CID 138574721) is 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile is Cc1ccc(CC(C)c2ccc(C#N)cc2)c(C#N)c1.
What is the InChIKey of 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile?
The InChIKey is CHUJKOCCAKYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-13-3-6-17(18(9-13)12-20)10-14(2)16-7-4-15(11-19)5-8-16/h3-9,14H,10H2,1-2H3.
What are the key properties of 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile?
2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile is sourced from PubChem (CID 138574721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).