3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile

C16H15ClN2O — CID 106261278

IUPAC3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccccc1CCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-5-3-2-4-13(16)8-9-19-15-7-6-12(11-18)10-14(15)17/h2-7,10,19H,8-9H2,1H3
InChIKeyIVQAHTKKNGMFBO-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.87
Rot. Bonds5

About 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile

3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 106261278) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
PubChem CID106261278
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccccc1CCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-5-3-2-4-13(16)8-9-19-15-7-6-12(11-18)10-14(15)17/h2-7,10,19H,8-9H2,1H3
InChIKeyIVQAHTKKNGMFBO-UHFFFAOYSA-N
XLogP3.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107807786
2-chloro-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,4-diamine
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3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
2-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 106259814
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
5-amino-6-[2-(2-methoxyphenyl)ethylamino]pyridine-3-carbonitrile
CID 106259794
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile (CID 106261278) is 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile is COc1ccccc1CCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is IVQAHTKKNGMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-20-16-5-3-2-4-13(16)8-9-19-15-7-6-12(11-18)10-14(15)17/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile?
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 106261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).