2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile

C17H12ClN3 — CID 107935902

IUPAC2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(Cl)c2ncccc12
InChIInChI=1S/C17H12ClN3/c18-15-7-8-16(14-6-3-9-20-17(14)15)21-11-13-5-2-1-4-12(13)10-19/h1-9,21H,11H2
InChIKeyYGRKZLMSFMEQGW-UHFFFAOYSA-N
MW293.76 g/mol
LogP4.37
Rot. Bonds3

About 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile

2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile (PubChem CID 107935902) has the molecular formula C17H12ClN3 and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile
PubChem CID107935902
Molecular FormulaC17H12ClN3
Molecular Weight293.76 g/mol
Exact Mass293.07
IUPAC Name2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNc1ccc(Cl)c2ncccc12
InChIInChI=1S/C17H12ClN3/c18-15-7-8-16(14-6-3-9-20-17(14)15)21-11-13-5-2-1-4-12(13)10-19/h1-9,21H,11H2
InChIKeyYGRKZLMSFMEQGW-UHFFFAOYSA-N
XLogP4.37
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile (CID 107935902) is 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile is N#Cc1ccccc1CNc1ccc(Cl)c2ncccc12.
What is the InChIKey of 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile?
The InChIKey is YGRKZLMSFMEQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3/c18-15-7-8-16(14-6-3-9-20-17(14)15)21-11-13-5-2-1-4-12(13)10-19/h1-9,21H,11H2.
What are the key properties of 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile?
2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile has a molecular weight of 293.76 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107935902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).