4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile

C15H11Cl3N2O — CID 102663661

IUPAC4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(Cl)cc(Cl)cc2CN)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2O/c16-12-4-11(7-20)15(14(18)5-12)21-8-10-2-1-9(6-19)3-13(10)17/h1-5H,7-8,20H2
InChIKeyFWTLIJDLOQJATR-UHFFFAOYSA-N
MW341.63 g/mol
LogP4.56
Rot. Bonds4

About 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile

4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102663661) has the molecular formula C15H11Cl3N2O and a molecular weight of 341.63 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102663661
Molecular FormulaC15H11Cl3N2O
Molecular Weight341.63 g/mol
Exact Mass339.99
IUPAC Name4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(Cl)cc(Cl)cc2CN)c(Cl)c1
InChIInChI=1S/C15H11Cl3N2O/c16-12-4-11(7-20)15(14(18)5-12)21-8-10-2-1-9(6-19)3-13(10)17/h1-5H,7-8,20H2
InChIKeyFWTLIJDLOQJATR-UHFFFAOYSA-N
XLogP4.56
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663702
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
CID 43516336
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
[3,5-dichloro-2-[(2,3-dichlorophenyl)methoxy]phenyl]methanamine
CID 107305827
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
CID 60888481
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile (CID 102663661) is 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2c(Cl)cc(Cl)cc2CN)c(Cl)c1.
What is the InChIKey of 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is FWTLIJDLOQJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O/c16-12-4-11(7-20)15(14(18)5-12)21-8-10-2-1-9(6-19)3-13(10)17/h1-5H,7-8,20H2.
What are the key properties of 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile?
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 341.63 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).