2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile

C16H15ClN2O — CID 43686946

IUPAC2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(C(C)Nc2ccc(Cl)c(C#N)c2)c1
InChIInChI=1S/C16H15ClN2O/c1-11(12-4-3-5-15(9-12)20-2)19-14-6-7-16(17)13(8-14)10-18/h3-9,11,19H,1-2H3
InChIKeyBOHVKPLTFRIYSI-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile

2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 43686946) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
PubChem CID43686946
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(C(C)Nc2ccc(Cl)c(C#N)c2)c1
InChIInChI=1S/C16H15ClN2O/c1-11(12-4-3-5-15(9-12)20-2)19-14-6-7-16(17)13(8-14)10-18/h3-9,11,19H,1-2H3
InChIKeyBOHVKPLTFRIYSI-UHFFFAOYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
2-chloro-4-[1-(3-methoxyphenyl)ethylamino]benzamide
CID 43736525
2-chloro-5-[1-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 43686857
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
3-fluoro-4-methoxy-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43380564
N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophen-5-amine
CID 43687855
1-N-[1-(3-methoxyphenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616993
3-ethyl-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43196055
2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile (CID 43686946) is 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile is COc1cccc(C(C)Nc2ccc(Cl)c(C#N)c2)c1.
What is the InChIKey of 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is BOHVKPLTFRIYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11(12-4-3-5-15(9-12)20-2)19-14-6-7-16(17)13(8-14)10-18/h3-9,11,19H,1-2H3.
What are the key properties of 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile?
2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43686946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).