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

C17H23BrN2 — CID 81292419

IUPAC4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
SMILESCCc1cc(Br)ccc1NCc1cc(C)n(CC)c1C
InChIInChI=1S/C17H23BrN2/c1-5-14-10-16(18)7-8-17(14)19-11-15-9-12(3)20(6-2)13(15)4/h7-10,19H,5-6,11H2,1-4H3
InChIKeyXDQCTCQGKDWHRN-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.06
Rot. Bonds5

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

4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline (PubChem CID 81292419) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
PubChem CID81292419
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
SMILESCCc1cc(Br)ccc1NCc1cc(C)n(CC)c1C
InChIInChI=1S/C17H23BrN2/c1-5-14-10-16(18)7-8-17(14)19-11-15-9-12(3)20(6-2)13(15)4/h7-10,19H,5-6,11H2,1-4H3
InChIKeyXDQCTCQGKDWHRN-UHFFFAOYSA-N
XLogP5.06
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,5-dimethylaniline
CID 79604328
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
2-ethoxy-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-methylaniline
CID 79612321
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 79604739
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-methylbenzamide
CID 79611745
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline (CID 81292419) is 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline is CCc1cc(Br)ccc1NCc1cc(C)n(CC)c1C.
What is the InChIKey of 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is XDQCTCQGKDWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-5-14-10-16(18)7-8-17(14)19-11-15-9-12(3)20(6-2)13(15)4/h7-10,19H,5-6,11H2,1-4H3.
What are the key properties of 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 335.29 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 81292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).