3-bromo-5-[3-(dimethylamino)anilino]benzonitrile

C15H14BrN3 — CID 102816999

IUPAC3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1cccc(Nc2cc(Br)cc(C#N)c2)c1
InChIInChI=1S/C15H14BrN3/c1-19(2)15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,1-2H3
InChIKeyXKEYERCXXKAGPC-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile

3-bromo-5-[3-(dimethylamino)anilino]benzonitrile (PubChem CID 102816999) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
PubChem CID102816999
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1cccc(Nc2cc(Br)cc(C#N)c2)c1
InChIInChI=1S/C15H14BrN3/c1-19(2)15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,1-2H3
InChIKeyXKEYERCXXKAGPC-UHFFFAOYSA-N
XLogP4.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(3-ethoxyanilino)benzonitrile
CID 102815781
5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
[3-(dimethylamino)phenyl]cyanamide
CID 115377794
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
3-N-[3-(dimethylamino)phenyl]benzene-1,3-diamine
CID 115376107
3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
CID 102816657
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
1-N-(5-bromo-2-pyridinyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115379125
3-bromo-5-(2-propylanilino)benzonitrile
CID 102815771
3-[3-(dimethylamino)anilino]pyridazine-4-carbonitrile
CID 113297690
3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
CID 102817083

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile?
The IUPAC name of 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile (CID 102816999) is 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile?
The canonical SMILES for 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile is CN(C)c1cccc(Nc2cc(Br)cc(C#N)c2)c1.
What is the InChIKey of 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile?
The InChIKey is XKEYERCXXKAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(2)15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,1-2H3.
What are the key properties of 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile?
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(dimethylamino)anilino]benzonitrile is sourced from PubChem (CID 102816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).