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

3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
CID 102665321
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 102665596
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
CID 102665510
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617879

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).