N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine

C13H16BrNO2 — CID 116986352

IUPACN-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
SMILESCCNCc1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C13H16BrNO2/c1-2-15-7-10-8-3-5-17-13(8)11(14)9-4-6-16-12(9)10/h15H,2-7H2,1H3
InChIKeyJVXLYZHCTMTGGC-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.43
Rot. Bonds3

About N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine

N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine (PubChem CID 116986352) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
PubChem CID116986352
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
SMILESCCNCc1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C13H16BrNO2/c1-2-15-7-10-8-3-5-17-13(8)11(14)9-4-6-16-12(9)10/h15H,2-7H2,1H3
InChIKeyJVXLYZHCTMTGGC-UHFFFAOYSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
CID 58589743
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride
CID 71315721
N-[(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)methyl]hydroxylamine
CID 117315614
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
CID 126583192
4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
CID 116986455
2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
CID 117492995
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117498128
3-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butan-1-amine
CID 117497211
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile
CID 116986376
4-bromo-6,7-difluoro-2,3-dihydro-1-benzofuran-5-ol
CID 150336196

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine (CID 116986352) is N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine is CCNCc1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine?
The InChIKey is JVXLYZHCTMTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-15-7-10-8-3-5-17-13(8)11(14)9-4-6-16-12(9)10/h15H,2-7H2,1H3.
What are the key properties of N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine?
N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine is sourced from PubChem (CID 116986352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).