4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile

C16H12ClN3O — CID 43780518

IUPAC4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1cccc(CNc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C16H12ClN3O/c17-14-5-4-13(10-19)16(9-14)20-11-12-2-1-3-15(8-12)21-7-6-18/h1-5,8-9,20H,7,11H2
InChIKeyCEGHGIAAPVAIAW-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.73
Rot. Bonds5

About 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile

4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile (PubChem CID 43780518) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
PubChem CID43780518
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1cccc(CNc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C16H12ClN3O/c17-14-5-4-13(10-19)16(9-14)20-11-12-2-1-3-15(8-12)21-7-6-18/h1-5,8-9,20H,7,11H2
InChIKeyCEGHGIAAPVAIAW-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-(benzylamino)-4-chlorobenzonitrile
CID 43681577
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60657586
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile (CID 43780518) is 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile is N#CCOc1cccc(CNc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is CEGHGIAAPVAIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-14-5-4-13(10-19)16(9-14)20-11-12-2-1-3-15(8-12)21-7-6-18/h1-5,8-9,20H,7,11H2.
What are the key properties of 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile?
4-chloro-2-[[3-(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 4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 43780518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).