3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile

C16H15ClN2O — CID 102665903

IUPAC3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCN(C)c1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-19(2)14-4-3-5-15(9-14)20-11-13-7-6-12(10-18)8-16(13)17/h3-9H,11H2,1-2H3
InChIKeyYCMNSWRPSNBQHI-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.86
Rot. Bonds4

About 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile

3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile (PubChem CID 102665903) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
PubChem CID102665903
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCN(C)c1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-19(2)14-4-3-5-15(9-14)20-11-13-7-6-12(10-18)8-16(13)17/h3-9H,11H2,1-2H3
InChIKeyYCMNSWRPSNBQHI-UHFFFAOYSA-N
XLogP3.86
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]-N,N-dimethylaniline
CID 102663561
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[[3-(dimethylamino)phenyl]methoxy]benzonitrile
CID 82245048
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile (CID 102665903) is 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile is CN(C)c1cccc(OCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile?
The InChIKey is YCMNSWRPSNBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-19(2)14-4-3-5-15(9-14)20-11-13-7-6-12(10-18)8-16(13)17/h3-9H,11H2,1-2H3.
What are the key properties of 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile?
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102665903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).