3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile

C11H13ClN2O — CID 102665322

IUPAC3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
SMILESCN(CCO)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-14(4-5-15)8-10-3-2-9(7-13)6-11(10)12/h2-3,6,15H,4-5,8H2,1H3
InChIKeyIZFNBNMFUVIBMP-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.64
Rot. Bonds4

About 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile

3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile (PubChem CID 102665322) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
PubChem CID102665322
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
SMILESCN(CCO)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-14(4-5-15)8-10-3-2-9(7-13)6-11(10)12/h2-3,6,15H,4-5,8H2,1H3
InChIKeyIZFNBNMFUVIBMP-UHFFFAOYSA-N
XLogP1.64
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1'-[(3-Chlorobenzyl)imino]di(2-propanol)
CID 2845811
Cambridge id 5425968
CID 782960
2-[(3-Chlorobenzyl)(propyl)amino]ethanol
CID 783033
3-Chloro-4-(2,6-dimethyl-morpholin-4-ylmethyl)-benzonitrile
CID 6603153
3-Chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile
CID 591738
2-[(2-Chlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 11987991
2-[(3-Chlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 46934122
2-[(2-Chlorobenzyl)(propyl)amino]ethanol
CID 782521
2-[(2,6-Dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 782902
2-[(4-Chlorobenzyl)(propyl)amino]ethanol
CID 782923
2-[(2,4-Dichlorobenzyl)(propyl)amino]ethanol
CID 783306
2-[(2,3-Dichlorobenzyl)(propyl)amino]ethanol
CID 783468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile (CID 102665322) is 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile is CN(CCO)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile?
The InChIKey is IZFNBNMFUVIBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-14(4-5-15)8-10-3-2-9(7-13)6-11(10)12/h2-3,6,15H,4-5,8H2,1H3.
What are the key properties of 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile?
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile has a molecular weight of 224.69 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).