1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol

C11H15NO3 — CID 13387301

IUPAC1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol
SMILESCN(C)CC1OCc2c1ccc(O)c2O
InChIInChI=1S/C11H15NO3/c1-12(2)5-10-7-3-4-9(13)11(14)8(7)6-15-10/h3-4,10,13-14H,5-6H2,1-2H3
InChIKeyUIMQDIGDCIXDIY-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.23
Rot. Bonds2

About 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol

1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol (PubChem CID 13387301) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol.

Molecular Properties

Compound Name1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol
PubChem CID13387301
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol
SMILESCN(C)CC1OCc2c1ccc(O)c2O
InChIInChI=1S/C11H15NO3/c1-12(2)5-10-7-3-4-9(13)11(14)8(7)6-15-10/h3-4,10,13-14H,5-6H2,1-2H3
InChIKeyUIMQDIGDCIXDIY-UHFFFAOYSA-N
XLogP1.23
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
CID 13387299
N,N-dimethyl-1-[(1R)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 160587545
N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460717
(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 22868686
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
CID 4518925
(1R)-1,5-dimethyl-1,3-dihydro-2-benzofuran-4-ol
CID 124706849
(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 14809028
3-[(dimethylamino)methyl]-1H-isochromen-4-one
CID 58752378
1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 159676212
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 167565257
4-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 105459336
3-(1-adamantyl)-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 6618709

Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol?
The IUPAC name of 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol (CID 13387301) is 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol.
What is the SMILES notation for 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol?
The canonical SMILES for 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol is CN(C)CC1OCc2c1ccc(O)c2O.
What is the InChIKey of 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol?
The InChIKey is UIMQDIGDCIXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-12(2)5-10-7-3-4-9(13)11(14)8(7)6-15-10/h3-4,10,13-14H,5-6H2,1-2H3.
What are the key properties of 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol?
1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol has a molecular weight of 209.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylamino)methyl]-1,3-dihydro-2-benzofuran-4,5-diol is sourced from PubChem (CID 13387301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).