4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile

C20H21N — CID 20500208

IUPAC4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
SMILESCCCC1CCc2cc(-c3ccc(C#N)cc3)ccc2C1
InChIInChI=1S/C20H21N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,10-11,13,15H,2-4,9,12H2,1H3
InChIKeyIPPSMVLGJSYJNX-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.13
Rot. Bonds3

About 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile

4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile (PubChem CID 20500208) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
PubChem CID20500208
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
SMILESCCCC1CCc2cc(-c3ccc(C#N)cc3)ccc2C1
InChIInChI=1S/C20H21N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,10-11,13,15H,2-4,9,12H2,1H3
InChIKeyIPPSMVLGJSYJNX-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile (CID 20500208) is 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile is CCCC1CCc2cc(-c3ccc(C#N)cc3)ccc2C1.
What is the InChIKey of 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile?
The InChIKey is IPPSMVLGJSYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-2-3-15-4-9-20-13-19(11-10-18(20)12-15)17-7-5-16(14-21)6-8-17/h5-8,10-11,13,15H,2-4,9,12H2,1H3.
What are the key properties of 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile?
4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile has a molecular weight of 275.40 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 20500208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).