3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile

C17H16Cl2N2O2 — CID 138517143

IUPAC3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
SMILESCOC[C@H](Nc1ccc(C#N)cc1Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H16Cl2N2O2/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)21-15-5-3-11(9-20)7-14(15)19/h3-8,16,21H,10H2,1-2H3/t16-/m0/s1
InChIKeySKRSRTKYJZBQEG-INIZCTEOSA-N
MW351.23 g/mol
LogP4.67
Rot. Bonds6

About 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile

3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile (PubChem CID 138517143) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
PubChem CID138517143
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
SMILESCOC[C@H](Nc1ccc(C#N)cc1Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H16Cl2N2O2/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)21-15-5-3-11(9-20)7-14(15)19/h3-8,16,21H,10H2,1-2H3/t16-/m0/s1
InChIKeySKRSRTKYJZBQEG-INIZCTEOSA-N
XLogP4.67
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
CID 142549762
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
CID 138516673
5-chloro-N-(2-chloro-4-cyanophenyl)-2-methoxybenzamide
CID 103811217
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
4-chloro-N-(2-chloro-4-cyanophenyl)-2-methoxybenzamide
CID 103811009
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
1-(5-chloro-2-methoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 62789352
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107807786
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile (CID 138517143) is 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile is COC[C@H](Nc1ccc(C#N)cc1Cl)c1cc(Cl)ccc1OC.
What is the InChIKey of 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile?
The InChIKey is SKRSRTKYJZBQEG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-22-10-16(13-8-12(18)4-6-17(13)23-2)21-15-5-3-11(9-20)7-14(15)19/h3-8,16,21H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile?
3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile has a molecular weight of 351.23 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile is sourced from PubChem (CID 138517143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).