2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile

C16H12ClN3O — CID 43781724

IUPAC2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1
InChIInChI=1S/C16H12ClN3O/c17-16-6-3-14(9-13(16)10-19)20-11-12-1-4-15(5-2-12)21-8-7-18/h1-6,9,20H,8,11H2
InChIKeyBNGQNPXEADJNKG-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.73
Rot. Bonds5

About 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile

2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile (PubChem CID 43781724) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
PubChem CID43781724
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1
InChIInChI=1S/C16H12ClN3O/c17-16-6-3-14(9-13(16)10-19)20-11-12-1-4-15(5-2-12)21-8-7-18/h1-6,9,20H,8,11H2
InChIKeyBNGQNPXEADJNKG-UHFFFAOYSA-N
XLogP3.73
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43776610
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile (CID 43781724) is 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile is N#CCOc1ccc(CNc2ccc(Cl)c(C#N)c2)cc1.
What is the InChIKey of 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is BNGQNPXEADJNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-16-6-3-14(9-13(16)10-19)20-11-12-1-4-15(5-2-12)21-8-7-18/h1-6,9,20H,8,11H2.
What are the key properties of 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 43781724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).