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

C16H13N3O — CID 43762348

IUPAC2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1ccc(CNc2ccccc2C#N)cc1
InChIInChI=1S/C16H13N3O/c17-9-10-20-15-7-5-13(6-8-15)12-19-16-4-2-1-3-14(16)11-18/h1-8,19H,10,12H2
InChIKeyWGVCTIHWSSGGRP-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.07
Rot. Bonds5

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

2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile (PubChem CID 43762348) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
PubChem CID43762348
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
SMILESN#CCOc1ccc(CNc2ccccc2C#N)cc1
InChIInChI=1S/C16H13N3O/c17-9-10-20-15-7-5-13(6-8-15)12-19-16-4-2-1-3-14(16)11-18/h1-8,19H,10,12H2
InChIKeyWGVCTIHWSSGGRP-UHFFFAOYSA-N
XLogP3.07
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
CID 60935691
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile (CID 43762348) is 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile is N#CCOc1ccc(CNc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is WGVCTIHWSSGGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c17-9-10-20-15-7-5-13(6-8-15)12-19-16-4-2-1-3-14(16)11-18/h1-8,19H,10,12H2.
What are the key properties of 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile?
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 43762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).