3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol

C13H19NO3 — CID 79226361

IUPAC3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCC1COc2ccccc21
InChIInChI=1S/C13H19NO3/c1-13(16,9-15)8-14-6-10-7-17-12-5-3-2-4-11(10)12/h2-5,10,14-16H,6-9H2,1H3
InChIKeyNRJVTSCFRACVKD-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.50
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol

3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol (PubChem CID 79226361) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol
PubChem CID79226361
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCC1COc2ccccc21
InChIInChI=1S/C13H19NO3/c1-13(16,9-15)8-14-6-10-7-17-12-5-3-2-4-11(10)12/h2-5,10,14-16H,6-9H2,1H3
InChIKeyNRJVTSCFRACVKD-UHFFFAOYSA-N
XLogP0.50
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol (CID 79226361) is 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol is CC(O)(CO)CNCC1COc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol?
The InChIKey is NRJVTSCFRACVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(16,9-15)8-14-6-10-7-17-12-5-3-2-4-11(10)12/h2-5,10,14-16H,6-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol?
3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 79226361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).