3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol

C12H17NO3 — CID 115122056

IUPAC3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol
SMILESCN(CC(O)CO)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H17NO3/c1-13(7-11(15)8-14)10-2-3-12-9(6-10)4-5-16-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3
InChIKeySTIKHGCADNLAPM-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.41
Rot. Bonds4

About 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol

3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol (PubChem CID 115122056) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol
PubChem CID115122056
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol
SMILESCN(CC(O)CO)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H17NO3/c1-13(7-11(15)8-14)10-2-3-12-9(6-10)4-5-16-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3
InChIKeySTIKHGCADNLAPM-UHFFFAOYSA-N
XLogP0.41
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]butan-2-ol
CID 117039127
N'-(2,3-dihydro-1-benzofuran-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252439
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile
CID 115130911
N-(hydrazinylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-amine
CID 115260679
N'-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylbutane-1,4-diamine
CID 115201852
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-3-methylbutan-1-ol
CID 115137444
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcarbamoyl chloride
CID 115194555
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-oxopropanamide
CID 115175533
2-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250940
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol (CID 115122056) is 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol is CN(CC(O)CO)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol?
The InChIKey is STIKHGCADNLAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(7-11(15)8-14)10-2-3-12-9(6-10)4-5-16-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3.
What are the key properties of 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol?
3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol has a molecular weight of 223.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol is sourced from PubChem (CID 115122056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).