5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile

C17H17ClN2O2 — CID 133285832

IUPAC5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2ccc(Cl)cc2C#N)cc1OC
InChIInChI=1S/C17H17ClN2O2/c1-3-22-16-7-4-12(8-17(16)21-2)11-20-15-6-5-14(18)9-13(15)10-19/h4-9,20H,3,11H2,1-2H3
InChIKeyLPLVMLSRZPNCCD-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.23
Rot. Bonds6

About 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile

5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 133285832) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID133285832
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2ccc(Cl)cc2C#N)cc1OC
InChIInChI=1S/C17H17ClN2O2/c1-3-22-16-7-4-12(8-17(16)21-2)11-20-15-6-5-14(18)9-13(15)10-19/h4-9,20H,3,11H2,1-2H3
InChIKeyLPLVMLSRZPNCCD-UHFFFAOYSA-N
XLogP4.23
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-fluoro-4-methylaniline
CID 28890884
5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline
CID 63478094
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 107266262
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile (CID 133285832) is 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile is CCOc1ccc(CNc2ccc(Cl)cc2C#N)cc1OC.
What is the InChIKey of 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is LPLVMLSRZPNCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-3-22-16-7-4-12(8-17(16)21-2)11-20-15-6-5-14(18)9-13(15)10-19/h4-9,20H,3,11H2,1-2H3.
What are the key properties of 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 316.79 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133285832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).