3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile

C16H11BrN2 — CID 107789761

IUPAC3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
SMILESN#Cc1ccc(NCC#Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H11BrN2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,10H2
InChIKeyJETAIEQJOSDVEB-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.78
Rot. Bonds2

About 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile

3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile (PubChem CID 107789761) has the molecular formula C16H11BrN2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
PubChem CID107789761
Molecular FormulaC16H11BrN2
Molecular Weight311.18 g/mol
Exact Mass310.01
IUPAC Name3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
SMILESN#Cc1ccc(NCC#Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H11BrN2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,10H2
InChIKeyJETAIEQJOSDVEB-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 63492916
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
CID 107789820
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
2-(2-bromo-4-cyanoanilino)-N-phenylacetamide
CID 107789540

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile (CID 107789761) is 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile is N#Cc1ccc(NCC#Cc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile?
The InChIKey is JETAIEQJOSDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,10H2.
What are the key properties of 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile?
3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile has a molecular weight of 311.18 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile is sourced from PubChem (CID 107789761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).