4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile

C23H22N2 — CID 10426540

IUPAC4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIInChI=1S/C23H22N2/c24-17-19-4-6-20(7-5-19)22-10-9-21-15-18(3-8-23(21)16-22)11-14-25-12-1-2-13-25/h3-10,15-16H,1-2,11-14H2
InChIKeyLOTXDFZYMSSJRX-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.02
Rot. Bonds4

About 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile

4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile (PubChem CID 10426540) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile
PubChem CID10426540
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIInChI=1S/C23H22N2/c24-17-19-4-6-20(7-5-19)22-10-9-21-15-18(3-8-23(21)16-22)11-14-25-12-1-2-13-25/h3-10,15-16H,1-2,11-14H2
InChIKeyLOTXDFZYMSSJRX-UHFFFAOYSA-N
XLogP5.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile (CID 10426540) is 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1.
What is the InChIKey of 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile?
The InChIKey is LOTXDFZYMSSJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c24-17-19-4-6-20(7-5-19)22-10-9-21-15-18(3-8-23(21)16-22)11-14-25-12-1-2-13-25/h3-10,15-16H,1-2,11-14H2.
What are the key properties of 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile?
4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile has a molecular weight of 326.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-pyrrolidin-1-ylethyl)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 10426540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).