5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile

C17H17BrN2O2 — CID 133407162

IUPAC5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1OC
InChIInChI=1S/C17H17BrN2O2/c1-11(12-4-7-16(21-2)17(9-12)22-3)20-15-6-5-14(18)8-13(15)10-19/h4-9,11,20H,1-3H3
InChIKeyMVQROKQMMLCUES-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.51
Rot. Bonds5

About 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile

5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile (PubChem CID 133407162) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
PubChem CID133407162
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1OC
InChIInChI=1S/C17H17BrN2O2/c1-11(12-4-7-16(21-2)17(9-12)22-3)20-15-6-5-14(18)8-13(15)10-19/h4-9,11,20H,1-3H3
InChIKeyMVQROKQMMLCUES-UHFFFAOYSA-N
XLogP4.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
CID 107797478
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 63478614
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
CID 133316871
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
CID 82703205
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile (CID 133407162) is 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile is COc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1OC.
What is the InChIKey of 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile?
The InChIKey is MVQROKQMMLCUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-11(12-4-7-16(21-2)17(9-12)22-3)20-15-6-5-14(18)8-13(15)10-19/h4-9,11,20H,1-3H3.
What are the key properties of 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile?
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile has a molecular weight of 361.24 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133407162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).