4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile

C16H15BrN2O — CID 82858531

IUPAC4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
SMILESCOc1cc(NC(C)c2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-11(13-5-3-12(10-18)4-6-13)19-14-7-8-15(17)16(9-14)20-2/h3-9,11,19H,1-2H3
InChIKeyBIJOOIKWIGZRDX-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.50
Rot. Bonds4

About 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile

4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile (PubChem CID 82858531) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
PubChem CID82858531
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
SMILESCOc1cc(NC(C)c2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-11(13-5-3-12(10-18)4-6-13)19-14-7-8-15(17)16(9-14)20-2/h3-9,11,19H,1-2H3
InChIKeyBIJOOIKWIGZRDX-UHFFFAOYSA-N
XLogP4.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
CID 82857420
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
CID 78883006
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
CID 82859890
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile (CID 82858531) is 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile is COc1cc(NC(C)c2ccc(C#N)cc2)ccc1Br.
What is the InChIKey of 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile?
The InChIKey is BIJOOIKWIGZRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11(13-5-3-12(10-18)4-6-13)19-14-7-8-15(17)16(9-14)20-2/h3-9,11,19H,1-2H3.
What are the key properties of 4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile?
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.50, 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-3-methoxyanilino)ethyl]benzonitrile is sourced from PubChem (CID 82858531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).