2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile

C15H18N2 — CID 67006266

IUPAC2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
SMILESCC(C)c1cc(C2=CCNCC2)ccc1C#N
InChIInChI=1S/C15H18N2/c1-11(2)15-9-13(3-4-14(15)10-16)12-5-7-17-8-6-12/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyKWWQIDRFZDOCEK-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.06
Rot. Bonds2

About 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile

2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile (PubChem CID 67006266) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
PubChem CID67006266
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
SMILESCC(C)c1cc(C2=CCNCC2)ccc1C#N
InChIInChI=1S/C15H18N2/c1-11(2)15-9-13(3-4-14(15)10-16)12-5-7-17-8-6-12/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyKWWQIDRFZDOCEK-UHFFFAOYSA-N
XLogP3.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The IUPAC name of 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile (CID 67006266) is 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The canonical SMILES for 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile is CC(C)c1cc(C2=CCNCC2)ccc1C#N.
What is the InChIKey of 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The InChIKey is KWWQIDRFZDOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-11(2)15-9-13(3-4-14(15)10-16)12-5-7-17-8-6-12/h3-5,9,11,17H,6-8H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile is sourced from PubChem (CID 67006266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).