3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile

C16H14Cl2N2O — CID 102663666

IUPAC3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1ccc(OCc2ccc(C#N)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c1-20-9-12-3-5-16(15(18)7-12)21-10-13-4-2-11(8-19)6-14(13)17/h2-7,20H,9-10H2,1H3
InChIKeyLKSGYIKQJDJWTG-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.16
Rot. Bonds5

About 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile

3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 102663666) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID102663666
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1ccc(OCc2ccc(C#N)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c1-20-9-12-3-5-16(15(18)7-12)21-10-13-4-2-11(8-19)6-14(13)17/h2-7,20H,9-10H2,1H3
InChIKeyLKSGYIKQJDJWTG-UHFFFAOYSA-N
XLogP4.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
1-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 82918677
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 102663666) is 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1ccc(OCc2ccc(C#N)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is LKSGYIKQJDJWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-20-9-12-3-5-16(15(18)7-12)21-10-13-4-2-11(8-19)6-14(13)17/h2-7,20H,9-10H2,1H3.
What are the key properties of 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile?
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 321.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102663666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).