3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile

C15H16BrN3 — CID 62473676

IUPAC3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(C#N)cc2Br)c(C)n1C
InChIInChI=1S/C15H16BrN3/c1-10-6-13(11(2)19(10)3)9-18-15-5-4-12(8-17)7-14(15)16/h4-7,18H,9H2,1-3H3
InChIKeyKOAIVULALIMTGX-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.89
Rot. Bonds3

About 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile

3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile (PubChem CID 62473676) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
PubChem CID62473676
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(C#N)cc2Br)c(C)n1C
InChIInChI=1S/C15H16BrN3/c1-10-6-13(11(2)19(10)3)9-18-15-5-4-12(8-17)7-14(15)16/h4-7,18H,9H2,1-3H3
InChIKeyKOAIVULALIMTGX-UHFFFAOYSA-N
XLogP3.89
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978
3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
CID 103865930
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile (CID 62473676) is 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile is Cc1cc(CNc2ccc(C#N)cc2Br)c(C)n1C.
What is the InChIKey of 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile?
The InChIKey is KOAIVULALIMTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-10-6-13(11(2)19(10)3)9-18-15-5-4-12(8-17)7-14(15)16/h4-7,18H,9H2,1-3H3.
What are the key properties of 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile?
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile has a molecular weight of 318.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 62473676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).