4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile

C14H10Cl2N2O — CID 114318249

IUPAC4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NCc2c(O)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2N2O/c15-11-2-1-3-14(19)10(11)8-18-13-6-9(7-17)4-5-12(13)16/h1-6,18-19H,8H2
InChIKeyHYEPRLIXTPEXIV-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.18
Rot. Bonds3

About 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile

4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 114318249) has the molecular formula C14H10Cl2N2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
PubChem CID114318249
Molecular FormulaC14H10Cl2N2O
Molecular Weight293.15 g/mol
Exact Mass292.02
IUPAC Name4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NCc2c(O)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2N2O/c15-11-2-1-3-14(19)10(11)8-18-13-6-9(7-17)4-5-12(13)16/h1-6,18-19H,8H2
InChIKeyHYEPRLIXTPEXIV-UHFFFAOYSA-N
XLogP4.18
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-bromo-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 107789564
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
3-chloro-2-[(2,5-dibromoanilino)methyl]phenol
CID 113276502
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
3-chloro-2-[(2-propylanilino)methyl]phenol
CID 114317993
4-chloro-3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzamide
CID 43720994
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile (CID 114318249) is 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile is N#Cc1ccc(Cl)c(NCc2c(O)cccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is HYEPRLIXTPEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O/c15-11-2-1-3-14(19)10(11)8-18-13-6-9(7-17)4-5-12(13)16/h1-6,18-19H,8H2.
What are the key properties of 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile?
4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 293.15 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 114318249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).