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

C27H31N3 — CID 10046373

IUPAC4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESCCN(CC)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C27H31N3/c1-3-29(4-2)27-6-5-16-30(27)17-15-21-7-12-26-19-25(14-13-24(26)18-21)23-10-8-22(20-28)9-11-23/h7-14,18-19,27H,3-6,15-17H2,1-2H3
InChIKeyGTYZSBGKEROCFA-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.68
Rot. Bonds7

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

4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (PubChem CID 10046373) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
PubChem CID10046373
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESCCN(CC)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C27H31N3/c1-3-29(4-2)27-6-5-16-30(27)17-15-21-7-12-26-19-25(14-13-24(26)18-21)23-10-8-22(20-28)9-11-23/h7-14,18-19,27H,3-6,15-17H2,1-2H3
InChIKeyGTYZSBGKEROCFA-UHFFFAOYSA-N
XLogP5.68
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (CID 10046373) is 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is CCN(CC)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The InChIKey is GTYZSBGKEROCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-3-29(4-2)27-6-5-16-30(27)17-15-21-7-12-26-19-25(14-13-24(26)18-21)23-10-8-22(20-28)9-11-23/h7-14,18-19,27H,3-6,15-17H2,1-2H3.
What are the key properties of 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile has a molecular weight of 397.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 10046373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).