5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile

C20H20N2 — CID 154985446

IUPAC5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C(C)(C)c2cccc(C#N)c2)cc1C#N
InChIInChI=1S/C20H20N2/c1-14(2)19-9-8-18(11-16(19)13-22)20(3,4)17-7-5-6-15(10-17)12-21/h5-11,14H,1-4H3
InChIKeyUFOROJCBYJGSMD-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.88
Rot. Bonds3

About 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile

5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile (PubChem CID 154985446) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile
PubChem CID154985446
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C(C)(C)c2cccc(C#N)c2)cc1C#N
InChIInChI=1S/C20H20N2/c1-14(2)19-9-8-18(11-16(19)13-22)20(3,4)17-7-5-6-15(10-17)12-21/h5-11,14H,1-4H3
InChIKeyUFOROJCBYJGSMD-UHFFFAOYSA-N
XLogP4.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
CID 158090877
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile (CID 154985446) is 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile is CC(C)c1ccc(C(C)(C)c2cccc(C#N)c2)cc1C#N.
What is the InChIKey of 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile?
The InChIKey is UFOROJCBYJGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-14(2)19-9-8-18(11-16(19)13-22)20(3,4)17-7-5-6-15(10-17)12-21/h5-11,14H,1-4H3.
What are the key properties of 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile?
5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile has a molecular weight of 288.39 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyanophenyl)propan-2-yl]-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 154985446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).