[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C18H21NO4 — CID 56719793

IUPAC[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCOc1cc(-c2cccc3c2OC(CN)C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO4/c1-20-15-8-12(9-16(21-2)18(15)22-3)14-6-4-5-11-7-13(10-19)23-17(11)14/h4-6,8-9,13H,7,10,19H2,1-3H3
InChIKeyJPJMUHQWKVLRNH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.64
Rot. Bonds5

About [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 56719793) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID56719793
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCOc1cc(-c2cccc3c2OC(CN)C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO4/c1-20-15-8-12(9-16(21-2)18(15)22-3)14-6-4-5-11-7-13(10-19)23-17(11)14/h4-6,8-9,13H,7,10,19H2,1-3H3
InChIKeyJPJMUHQWKVLRNH-UHFFFAOYSA-N
XLogP2.64
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 56719793) is [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is COc1cc(-c2cccc3c2OC(CN)C3)cc(OC)c1OC.
What is the InChIKey of [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is JPJMUHQWKVLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-20-15-8-12(9-16(21-2)18(15)22-3)14-6-4-5-11-7-13(10-19)23-17(11)14/h4-6,8-9,13H,7,10,19H2,1-3H3.
What are the key properties of [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 315.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 56719793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).