3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile

C16H15BrN2O — CID 82867525

IUPAC3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1cc(NC(CC#N)c2ccccc2)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-20-16-11-13(7-8-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3
InChIKeyRGICICFSRZOEFK-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.52
Rot. Bonds5

About 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile

3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile (PubChem CID 82867525) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
PubChem CID82867525
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1cc(NC(CC#N)c2ccccc2)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-20-16-11-13(7-8-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3
InChIKeyRGICICFSRZOEFK-UHFFFAOYSA-N
XLogP4.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methoxy-N-(1-phenylpropyl)aniline
CID 82857891
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
CID 107804835
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile (CID 82867525) is 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile is COc1cc(NC(CC#N)c2ccccc2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile?
The InChIKey is RGICICFSRZOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-16-11-13(7-8-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3.
What are the key properties of 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile?
3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile has a molecular weight of 331.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 82867525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).