4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane

C19H22BrClN2O2 — CID 142549762

IUPAC4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
SMILESCC.COCC(Nc1ccc(C#N)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H16BrClN2O2.C2H6/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;1-2/h3-8,16,21H,10H2,1-2H3;1-2H3
InChIKeyIDZOCUUOODXGBP-UHFFFAOYSA-N
MW425.75 g/mol
LogP5.81
Rot. Bonds6

About 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane

4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane (PubChem CID 142549762) has the molecular formula C19H22BrClN2O2 and a molecular weight of 425.75 g/mol. Its IUPAC name is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane.

Molecular Properties

Compound Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
PubChem CID142549762
Molecular FormulaC19H22BrClN2O2
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Name4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
SMILESCC.COCC(Nc1ccc(C#N)cc1Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C17H16BrClN2O2.C2H6/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;1-2/h3-8,16,21H,10H2,1-2H3;1-2H3
InChIKeyIDZOCUUOODXGBP-UHFFFAOYSA-N
XLogP5.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]benzonitrile
CID 138517143
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde
CID 138516673
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzaldehyde;ethane;1-[4-(2-methoxyethyl)cyclohexyl]-N-methylmethanamine
CID 142549604
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
CID 104848354
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
1-(5-bromo-2-chlorophenyl)-1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 43480017
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107807786

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane?
The IUPAC name of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane (CID 142549762) is 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane.
What is the SMILES notation for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane?
The canonical SMILES for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane is CC.COCC(Nc1ccc(C#N)cc1Cl)c1cc(Br)ccc1OC.
What is the InChIKey of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane?
The InChIKey is IDZOCUUOODXGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2.C2H6/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;1-2/h3-8,16,21H,10H2,1-2H3;1-2H3.
What are the key properties of 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane?
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane has a molecular weight of 425.75 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane is sourced from PubChem (CID 142549762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).