5-bromo-2-[3-(dimethylamino)anilino]benzonitrile

C15H14BrN3 — CID 114890796

IUPAC5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1cccc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C15H14BrN3/c1-19(2)14-5-3-4-13(9-14)18-15-7-6-12(16)8-11(15)10-17/h3-9,18H,1-2H3
InChIKeyKRCXMBIVJVLPEF-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.13
Rot. Bonds3

About 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile

5-bromo-2-[3-(dimethylamino)anilino]benzonitrile (PubChem CID 114890796) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
PubChem CID114890796
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1cccc(Nc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C15H14BrN3/c1-19(2)14-5-3-4-13(9-14)18-15-7-6-12(16)8-11(15)10-17/h3-9,18H,1-2H3
InChIKeyKRCXMBIVJVLPEF-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

N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
CID 114890421
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
CID 114901483
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
3-[3-(dimethylamino)anilino]pyridazine-4-carbonitrile
CID 113297690
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
5-bromo-2-(quinolin-3-ylamino)benzonitrile
CID 114890644

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile (CID 114890796) is 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile is CN(C)c1cccc(Nc2ccc(Br)cc2C#N)c1.
What is the InChIKey of 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile?
The InChIKey is KRCXMBIVJVLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(2)14-5-3-4-13(9-14)18-15-7-6-12(16)8-11(15)10-17/h3-9,18H,1-2H3.
What are the key properties of 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile?
5-bromo-2-[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 5-bromo-2-[3-(dimethylamino)anilino]benzonitrile is sourced from PubChem (CID 114890796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).