3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile

C15H20ClN3O — CID 133352663

IUPAC3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile
SMILESCC(CNc1c(Cl)cccc1C#N)N1CCOCC1C
InChIInChI=1S/C15H20ClN3O/c1-11(19-6-7-20-10-12(19)2)9-18-15-13(8-17)4-3-5-14(15)16/h3-5,11-12,18H,6-7,9-10H2,1-2H3
InChIKeyAWTJHCSNIBLIAZ-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.73
Rot. Bonds4

About 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile

3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile (PubChem CID 133352663) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile
PubChem CID133352663
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile
SMILESCC(CNc1c(Cl)cccc1C#N)N1CCOCC1C
InChIInChI=1S/C15H20ClN3O/c1-11(19-6-7-20-10-12(19)2)9-18-15-13(8-17)4-3-5-14(15)16/h3-5,11-12,18H,6-7,9-10H2,1-2H3
InChIKeyAWTJHCSNIBLIAZ-UHFFFAOYSA-N
XLogP2.73
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile (CID 133352663) is 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile is CC(CNc1c(Cl)cccc1C#N)N1CCOCC1C.
What is the InChIKey of 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile?
The InChIKey is AWTJHCSNIBLIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-11(19-6-7-20-10-12(19)2)9-18-15-13(8-17)4-3-5-14(15)16/h3-5,11-12,18H,6-7,9-10H2,1-2H3.
What are the key properties of 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile?
3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile is sourced from PubChem (CID 133352663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).