3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline

C15H18BrFN2 — CID 104776031

IUPAC3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
SMILESCCn1c(C)cc(CNc2ccc(F)c(Br)c2)c1C
InChIInChI=1S/C15H18BrFN2/c1-4-19-10(2)7-12(11(19)3)9-18-13-5-6-15(17)14(16)8-13/h5-8,18H,4,9H2,1-3H3
InChIKeyKOOVTULMWZSJJZ-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.64
Rot. Bonds4

About 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline

3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline (PubChem CID 104776031) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
PubChem CID104776031
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
SMILESCCn1c(C)cc(CNc2ccc(F)c(Br)c2)c1C
InChIInChI=1S/C15H18BrFN2/c1-4-19-10(2)7-12(11(19)3)9-18-13-5-6-15(17)14(16)8-13/h5-8,18H,4,9H2,1-3H3
InChIKeyKOOVTULMWZSJJZ-UHFFFAOYSA-N
XLogP4.64
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline 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

5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 79611429
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 79611433
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788614
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-propan-2-ylaniline
CID 79605545
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
3-bromo-4-fluoro-N-propylaniline
CID 104776158

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline (CID 104776031) is 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline is CCn1c(C)cc(CNc2ccc(F)c(Br)c2)c1C.
What is the InChIKey of 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is KOOVTULMWZSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-4-19-10(2)7-12(11(19)3)9-18-13-5-6-15(17)14(16)8-13/h5-8,18H,4,9H2,1-3H3.
What are the key properties of 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline?
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 325.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104776031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).