2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline

C13H14BrClN2 — CID 81263251

IUPAC2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H14BrClN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(15)3-4-12(13)14/h3-7,9,16H,2,8H2,1H3
InChIKeyWELCTGXLTYWCGT-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.54
Rot. Bonds4

About 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline

2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline (PubChem CID 81263251) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
PubChem CID81263251
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H14BrClN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(15)3-4-12(13)14/h3-7,9,16H,2,8H2,1H3
InChIKeyWELCTGXLTYWCGT-UHFFFAOYSA-N
XLogP4.54
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-5-methylaniline
CID 66397973
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
CID 66400303
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
CID 81281056
2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81263969
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
N-[(1-ethylpyrrol-3-yl)methyl]-2-iodoaniline
CID 66398837
2-bromo-5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 81280104
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline (CID 81263251) is 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline is CCn1ccc(CNc2cc(Cl)ccc2Br)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
The InChIKey is WELCTGXLTYWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(15)3-4-12(13)14/h3-7,9,16H,2,8H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline?
2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline has a molecular weight of 313.63 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 81263251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).