3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol

C16H17NO3 — CID 61045887

IUPAC3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol
SMILESCc1ccccc1NC1(CO)COc2cc(O)ccc21
InChIInChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)17-16(9-18)10-20-15-8-12(19)6-7-13(15)16/h2-8,17-19H,9-10H2,1H3
InChIKeyXDVSWAJVLUYKCN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.39
Rot. Bonds3

About 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol

3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol (PubChem CID 61045887) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol
PubChem CID61045887
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol
SMILESCc1ccccc1NC1(CO)COc2cc(O)ccc21
InChIInChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)17-16(9-18)10-20-15-8-12(19)6-7-13(15)16/h2-8,17-19H,9-10H2,1H3
InChIKeyXDVSWAJVLUYKCN-UHFFFAOYSA-N
XLogP2.39
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol?
The IUPAC name of 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol (CID 61045887) is 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol.
What is the SMILES notation for 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol?
The canonical SMILES for 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol is Cc1ccccc1NC1(CO)COc2cc(O)ccc21.
What is the InChIKey of 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol?
The InChIKey is XDVSWAJVLUYKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-4-2-3-5-14(11)17-16(9-18)10-20-15-8-12(19)6-7-13(15)16/h2-8,17-19H,9-10H2,1H3.
What are the key properties of 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol?
3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol has a molecular weight of 271.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-(2-methylanilino)-2H-1-benzofuran-6-ol is sourced from PubChem (CID 61045887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).