3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile

C15H19ClN2O2 — CID 71866560

IUPAC3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCC1(CCO)CCOCC1
InChIInChI=1S/C15H19ClN2O2/c16-13-3-1-2-12(10-17)14(13)18-11-15(4-7-19)5-8-20-9-6-15/h1-3,18-19H,4-9,11H2
InChIKeyCLUGQIIZASBGRJ-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.80
Rot. Bonds5

About 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile

3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile (PubChem CID 71866560) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
PubChem CID71866560
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCC1(CCO)CCOCC1
InChIInChI=1S/C15H19ClN2O2/c16-13-3-1-2-12(10-17)14(13)18-11-15(4-7-19)5-8-20-9-6-15/h1-3,18-19H,4-9,11H2
InChIKeyCLUGQIIZASBGRJ-UHFFFAOYSA-N
XLogP2.80
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile (CID 71866560) is 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile is N#Cc1cccc(Cl)c1NCC1(CCO)CCOCC1.
What is the InChIKey of 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The InChIKey is CLUGQIIZASBGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-13-3-1-2-12(10-17)14(13)18-11-15(4-7-19)5-8-20-9-6-15/h1-3,18-19H,4-9,11H2.
What are the key properties of 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile has a molecular weight of 294.78 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 71866560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).