N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C17H18BrNO2 — CID 104702264

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESBrc1cc2c(c(CNC3CCCc4occc43)c1)OCC2
InChIInChI=1S/C17H18BrNO2/c18-13-8-11-4-6-21-17(11)12(9-13)10-19-15-2-1-3-16-14(15)5-7-20-16/h5,7-9,15,19H,1-4,6,10H2
InChIKeyAHXBZNZKGKIRAD-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.14
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 104702264) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID104702264
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESBrc1cc2c(c(CNC3CCCc4occc43)c1)OCC2
InChIInChI=1S/C17H18BrNO2/c18-13-8-11-4-6-21-17(11)12(9-13)10-19-15-2-1-3-16-14(15)5-7-20-16/h5,7-9,15,19H,1-4,6,10H2
InChIKeyAHXBZNZKGKIRAD-UHFFFAOYSA-N
XLogP4.14
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 104702264) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is Brc1cc2c(c(CNC3CCCc4occc43)c1)OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is AHXBZNZKGKIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-13-8-11-4-6-21-17(11)12(9-13)10-19-15-2-1-3-16-14(15)5-7-20-16/h5,7-9,15,19H,1-4,6,10H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 348.24 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 104702264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).