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

C12H12BrClN2 — CID 81271039

IUPAC2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C12H12BrClN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3
InChIKeyVTERRWHGRALWIC-UHFFFAOYSA-N
MW299.60 g/mol
LogP4.05
Rot. Bonds3

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

2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline (PubChem CID 81271039) has the molecular formula C12H12BrClN2 and a molecular weight of 299.60 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
PubChem CID81271039
Molecular FormulaC12H12BrClN2
Molecular Weight299.60 g/mol
Exact Mass297.99
IUPAC Name2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C12H12BrClN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3
InChIKeyVTERRWHGRALWIC-UHFFFAOYSA-N
XLogP4.05
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 81263251
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
4-chloro-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399769
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81263969
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 66400436
2-(2,4-dichlorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66399352
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
2-bromo-5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 81280104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline (CID 81271039) is 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline is Cn1ccc(CNc2cc(Cl)ccc2Br)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The InChIKey is VTERRWHGRALWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2/c1-16-5-4-9(8-16)7-15-12-6-10(14)2-3-11(12)13/h2-6,8,15H,7H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline?
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline has a molecular weight of 299.60 g/mol, XLogP of 4.05, 3 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-methylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 81271039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).