2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine

C13H14BrN3O2 — CID 66406053

IUPAC2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESNCCc1cccn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H14BrN3O2/c14-13-8-12(17(18)19)4-3-10(13)9-16-7-1-2-11(16)5-6-15/h1-4,7-8H,5-6,9,15H2
InChIKeyIIAYODWUERXGFW-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine

2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine (PubChem CID 66406053) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
PubChem CID66406053
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESNCCc1cccn1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H14BrN3O2/c14-13-8-12(17(18)19)4-3-10(13)9-16-7-1-2-11(16)5-6-15/h1-4,7-8H,5-6,9,15H2
InChIKeyIIAYODWUERXGFW-UHFFFAOYSA-N
XLogP2.71
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79108509
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
2-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406254
1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66425169
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621533
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406687
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine (CID 66406053) is 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The canonical SMILES for 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine is NCCc1cccn1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The InChIKey is IIAYODWUERXGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-13-8-12(17(18)19)4-3-10(13)9-16-7-1-2-11(16)5-6-15/h1-4,7-8H,5-6,9,15H2.
What are the key properties of 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine has a molecular weight of 324.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine is sourced from PubChem (CID 66406053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).