2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine

C19H22BrNO3 — CID 122180961

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIInChI=1S/C19H22BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,10-11,21H,6-9,12H2,1-2H3
InChIKeyQBSWOTCICIQFIN-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.73
Rot. Bonds7

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine (PubChem CID 122180961) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine
PubChem CID122180961
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIInChI=1S/C19H22BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,10-11,21H,6-9,12H2,1-2H3
InChIKeyQBSWOTCICIQFIN-UHFFFAOYSA-N
XLogP3.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine (CID 122180961) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine is COc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine?
The InChIKey is QBSWOTCICIQFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-22-17-11-16(20)18(23-2)10-14(17)6-8-21-12-15-5-3-4-13-7-9-24-19(13)15/h3-5,10-11,21H,6-9,12H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine has a molecular weight of 392.29 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine is sourced from PubChem (CID 122180961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).