4-bromo-2-[4-(dimethylamino)anilino]benzonitrile

C15H14BrN3 — CID 114901483

IUPAC4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1ccc(Nc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H14BrN3/c1-19(2)14-7-5-13(6-8-14)18-15-9-12(16)4-3-11(15)10-17/h3-9,18H,1-2H3
InChIKeyAYVSHVOREVWGEJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.13
Rot. Bonds3

About 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile

4-bromo-2-[4-(dimethylamino)anilino]benzonitrile (PubChem CID 114901483) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
PubChem CID114901483
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
SMILESCN(C)c1ccc(Nc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H14BrN3/c1-19(2)14-7-5-13(6-8-14)18-15-9-12(16)4-3-11(15)10-17/h3-9,18H,1-2H3
InChIKeyAYVSHVOREVWGEJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
CID 55057077
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
4-(5-bromo-2-cyanoanilino)benzamide
CID 114901303
5-bromo-2-[3-(dimethylamino)anilino]benzonitrile
CID 114890796
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile
CID 114901953
4-bromo-1-cyano-2-(dimethylsulfamoylamino)benzene
CID 107798443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile (CID 114901483) is 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile is CN(C)c1ccc(Nc2cc(Br)ccc2C#N)cc1.
What is the InChIKey of 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile?
The InChIKey is AYVSHVOREVWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(2)14-7-5-13(6-8-14)18-15-9-12(16)4-3-11(15)10-17/h3-9,18H,1-2H3.
What are the key properties of 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile?
4-bromo-2-[4-(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 4-bromo-2-[4-(dimethylamino)anilino]benzonitrile is sourced from PubChem (CID 114901483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).