2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile

C25H27N3 — CID 118401018

IUPAC2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2cc(NCCN3CCCCCC3)ccc2c1
InChIInChI=1S/C25H27N3/c26-19-23-7-3-4-8-25(23)22-10-9-21-18-24(12-11-20(21)17-22)27-13-16-28-14-5-1-2-6-15-28/h3-4,7-12,17-18,27H,1-2,5-6,13-16H2
InChIKeyBYUABUZURHGUQM-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.67
Rot. Bonds5

About 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile

2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile (PubChem CID 118401018) has the molecular formula C25H27N3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile
PubChem CID118401018
Molecular FormulaC25H27N3
Molecular Weight369.51 g/mol
Exact Mass369.22
IUPAC Name2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2cc(NCCN3CCCCCC3)ccc2c1
InChIInChI=1S/C25H27N3/c26-19-23-7-3-4-8-25(23)22-10-9-21-18-24(12-11-20(21)17-22)27-13-16-28-14-5-1-2-6-15-28/h3-4,7-12,17-18,27H,1-2,5-6,13-16H2
InChIKeyBYUABUZURHGUQM-UHFFFAOYSA-N
XLogP5.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile?
The IUPAC name of 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile (CID 118401018) is 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc2cc(NCCN3CCCCCC3)ccc2c1.
What is the InChIKey of 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile?
The InChIKey is BYUABUZURHGUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3/c26-19-23-7-3-4-8-25(23)22-10-9-21-18-24(12-11-20(21)17-22)27-13-16-28-14-5-1-2-6-15-28/h3-4,7-12,17-18,27H,1-2,5-6,13-16H2.
What are the key properties of 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile?
2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile has a molecular weight of 369.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(azepan-1-yl)ethylamino]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 118401018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).