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

C13H17NO3 — CID 66168795

IUPAC3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc2ccccc2o1
InChIInChI=1S/C13H17NO3/c1-13(16,9-15)8-14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3
InChIKeyNPDYMONPABCXOK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.27
Rot. Bonds5

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

3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol (PubChem CID 66168795) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol
PubChem CID66168795
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc2ccccc2o1
InChIInChI=1S/C13H17NO3/c1-13(16,9-15)8-14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3
InChIKeyNPDYMONPABCXOK-UHFFFAOYSA-N
XLogP1.27
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol (CID 66168795) is 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol?
The InChIKey is NPDYMONPABCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(16,9-15)8-14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3.
What are the key properties of 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol?
3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol has a molecular weight of 235.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylmethylamino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 66168795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).