(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine

C13H11BrINOS — CID 104541568

IUPAC(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine
SMILESNC(c1csc(I)c1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H11BrINOS/c14-9-3-7-1-2-17-13(7)10(5-9)12(16)8-4-11(15)18-6-8/h3-6,12H,1-2,16H2
InChIKeyFADVUQWDUKZQBB-UHFFFAOYSA-N
MW436.11 g/mol
LogP4.10
Rot. Bonds2

About (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine (PubChem CID 104541568) has the molecular formula C13H11BrINOS and a molecular weight of 436.11 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine
PubChem CID104541568
Molecular FormulaC13H11BrINOS
Molecular Weight436.11 g/mol
Exact Mass434.88
IUPAC Name(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine
SMILESNC(c1csc(I)c1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H11BrINOS/c14-9-3-7-1-2-17-13(7)10(5-9)12(16)8-4-11(15)18-6-8/h3-6,12H,1-2,16H2
InChIKeyFADVUQWDUKZQBB-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.11
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-methylthiophen-2-yl)methanamine
CID 104541545
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3-ethylthiophen-2-yl)methanamine
CID 104541518
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromothiophen-3-yl)ethanamine
CID 105178517
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3-methylfuran-2-yl)methanamine
CID 104541452
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709
(5-bromothiophen-3-yl)-(3,4-dihydro-2H-chromen-8-yl)methanamine
CID 105187279
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[chloro(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543463
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine?
The IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine (CID 104541568) is (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine.
What is the SMILES notation for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine?
The canonical SMILES for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine is NC(c1csc(I)c1)c1cc(Br)cc2c1OCC2.
What is the InChIKey of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine?
The InChIKey is FADVUQWDUKZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrINOS/c14-9-3-7-1-2-17-13(7)10(5-9)12(16)8-4-11(15)18-6-8/h3-6,12H,1-2,16H2.
What are the key properties of (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine?
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine has a molecular weight of 436.11 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-iodothiophen-3-yl)methanamine is sourced from PubChem (CID 104541568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).