[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate

C15H19NO3 — CID 177084728

IUPAC[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2occ(CCN(C)C)c12
InChIInChI=1S/C15H19NO3/c1-10-5-6-13(19-11(2)17)14-12(7-8-16(3)4)9-18-15(10)14/h5-6,9H,7-8H2,1-4H3
InChIKeyFBIIIRBZYRECLA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.77
Rot. Bonds4

About [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate

[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate (PubChem CID 177084728) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate
PubChem CID177084728
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2occ(CCN(C)C)c12
InChIInChI=1S/C15H19NO3/c1-10-5-6-13(19-11(2)17)14-12(7-8-16(3)4)9-18-15(10)14/h5-6,9H,7-8H2,1-4H3
InChIKeyFBIIIRBZYRECLA-UHFFFAOYSA-N
XLogP2.77
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-7-methoxy-1-benzofuran-3-yl)-N,N-dimethylethanamine
CID 134862920
[3-[2-(dimethylamino)ethyl]-6-fluoro-7-methyl-1H-indol-4-yl] acetate
CID 167469026
[3-[2-(dimethylamino)ethyl]-2-methylphenyl] carbamate
CID 66685340
3-[2-(dimethylamino)ethyl]-1-benzofuran-4-ol
CID 167469231
2-(4-chloro-7-methyl-1-benzofuran-3-yl)acetic acid
CID 81036837
N-ethyl-2-(4-fluoro-7-methyl-1-benzofuran-3-yl)ethanamine
CID 102990765
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
CID 18351826
ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
CID 107287190
[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
CID 162744827
[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate
CID 167469074
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate (CID 177084728) is [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate is CC(=O)Oc1ccc(C)c2occ(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate?
The InChIKey is FBIIIRBZYRECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-5-6-13(19-11(2)17)14-12(7-8-16(3)4)9-18-15(10)14/h5-6,9H,7-8H2,1-4H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate?
[3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate has a molecular weight of 261.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-7-methyl-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 177084728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).