3-bromo-5-(2-propylanilino)benzonitrile

C16H15BrN2 — CID 102815771

IUPAC3-bromo-5-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-16(13)19-15-9-12(11-18)8-14(17)10-15/h3-4,6-10,19H,2,5H2,1H3
InChIKeyOPUAWDDTWJOUJC-UHFFFAOYSA-N
MW315.21 g/mol
LogP5.02
Rot. Bonds4

About 3-bromo-5-(2-propylanilino)benzonitrile

3-bromo-5-(2-propylanilino)benzonitrile (PubChem CID 102815771) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-5-(2-propylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-propylanilino)benzonitrile
PubChem CID102815771
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-5-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-16(13)19-15-9-12(11-18)8-14(17)10-15/h3-4,6-10,19H,2,5H2,1H3
InChIKeyOPUAWDDTWJOUJC-UHFFFAOYSA-N
XLogP5.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
2-methyl-4-(2-propylanilino)benzonitrile
CID 81281672
3-hydroxy-4-(2-propylanilino)benzonitrile
CID 143183099
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
3-bromo-5-(3-ethoxyanilino)benzonitrile
CID 102815781
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
2-(3-bromo-5-cyanoanilino)-N-ethylpropanamide
CID 102815690
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-propylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(2-propylanilino)benzonitrile (CID 102815771) is 3-bromo-5-(2-propylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-propylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-propylanilino)benzonitrile is CCCc1ccccc1Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-propylanilino)benzonitrile?
The InChIKey is OPUAWDDTWJOUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-16(13)19-15-9-12(11-18)8-14(17)10-15/h3-4,6-10,19H,2,5H2,1H3.
What are the key properties of 3-bromo-5-(2-propylanilino)benzonitrile?
3-bromo-5-(2-propylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-propylanilino)benzonitrile is sourced from PubChem (CID 102815771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).