4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile

C16H14BrClN2O — CID 104848354

IUPAC4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClN2O/c1-10(13-5-4-12(17)8-14(13)18)20-15-6-3-11(9-19)7-16(15)21-2/h3-8,10,20H,1-2H3
InChIKeyNLUMGNRSFJRALX-UHFFFAOYSA-N
MW365.66 g/mol
LogP5.16
Rot. Bonds4

About 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile

4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile (PubChem CID 104848354) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
PubChem CID104848354
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClN2O/c1-10(13-5-4-12(17)8-14(13)18)20-15-6-3-11(9-19)7-16(15)21-2/h3-8,10,20H,1-2H3
InChIKeyNLUMGNRSFJRALX-UHFFFAOYSA-N
XLogP5.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2,5-dibromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]aniline
CID 82774723
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
CID 142549762
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
4-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-methoxy-5-methylaniline
CID 60781299
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
CID 166663498

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile (CID 104848354) is 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile?
The InChIKey is NLUMGNRSFJRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-10(13-5-4-12(17)8-14(13)18)20-15-6-3-11(9-19)7-16(15)21-2/h3-8,10,20H,1-2H3.
What are the key properties of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile?
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile has a molecular weight of 365.66 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).