5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline

C13H13BrINO — CID 114259409

IUPAC5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(Br)ccc2I)o1
InChIInChI=1S/C13H13BrINO/c1-8-3-6-13(17-8)9(2)16-12-7-10(14)4-5-11(12)15/h3-7,9,16H,1-2H3
InChIKeyNWGUXSJEOLDROL-UHFFFAOYSA-N
MW406.06 g/mol
LogP5.13
Rot. Bonds3

About 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline

5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline (PubChem CID 114259409) has the molecular formula C13H13BrINO and a molecular weight of 406.06 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline
PubChem CID114259409
Molecular FormulaC13H13BrINO
Molecular Weight406.06 g/mol
Exact Mass404.92
IUPAC Name5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(Br)ccc2I)o1
InChIInChI=1S/C13H13BrINO/c1-8-3-6-13(17-8)9(2)16-12-7-10(14)4-5-11(12)15/h3-7,9,16H,1-2H3
InChIKeyNWGUXSJEOLDROL-UHFFFAOYSA-N
XLogP5.13
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.06
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107286030
2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43124775
5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
CID 114259416
2-bromo-5-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 81271203
2-bromo-4-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 81263735
5-bromo-2-iodo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 114259232
2,5-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43196557
6-bromo-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]pyridin-3-amine
CID 114050661
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43189724
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43194719
2-chloro-1-N-[1-(5-methylfuran-2-yl)ethyl]benzene-1,4-diamine
CID 61476589

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline (CID 114259409) is 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline is Cc1ccc(C(C)Nc2cc(Br)ccc2I)o1.
What is the InChIKey of 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline?
The InChIKey is NWGUXSJEOLDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO/c1-8-3-6-13(17-8)9(2)16-12-7-10(14)4-5-11(12)15/h3-7,9,16H,1-2H3.
What are the key properties of 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline?
5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline has a molecular weight of 406.06 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline is sourced from PubChem (CID 114259409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).