1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine

C13H13BrINO — CID 43779045

IUPAC1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc(I)o1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrINO/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3
InChIKeyQNZKPDRTSKPSIE-UHFFFAOYSA-N
MW406.06 g/mol
LogP4.50
Rot. Bonds4

About 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine

1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine (PubChem CID 43779045) has the molecular formula C13H13BrINO and a molecular weight of 406.06 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine
PubChem CID43779045
Molecular FormulaC13H13BrINO
Molecular Weight406.06 g/mol
Exact Mass404.92
IUPAC Name1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc(I)o1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrINO/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3
InChIKeyQNZKPDRTSKPSIE-UHFFFAOYSA-N
XLogP4.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 54.50
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

(1R)-1-(3-bromophenyl)-N-[(5-ethylfuran-2-yl)methyl]ethanamine
CID 81372648
1-(3-bromophenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43779085
N-[(5-iodofuran-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 54863117
N-[(5-iodofuran-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 43766842
(1R)-N-[(5-bromofuran-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682704
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 17056405
(1R)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 29187702
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
N-[(5-methylfuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 55081693
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine (CID 43779045) is 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine is CC(NCc1ccc(I)o1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine?
The InChIKey is QNZKPDRTSKPSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO/c1-9(10-3-2-4-11(14)7-10)16-8-12-5-6-13(15)17-12/h2-7,9,16H,8H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine?
1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine has a molecular weight of 406.06 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(5-iodofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 43779045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).