[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone

C19H19NO3 — CID 628122

IUPAC[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone
SMILESCc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-12-17(19(22)13-7-5-4-6-8-13)18-14(11-20(2)3)15(21)9-10-16(18)23-12/h4-10,21H,11H2,1-3H3
InChIKeyPSJPKTUACKVMOK-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.74
Rot. Bonds4

About [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone

[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 628122) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone
PubChem CID628122
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone
SMILESCc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-12-17(19(22)13-7-5-4-6-8-13)18-14(11-20(2)3)15(21)9-10-16(18)23-12/h4-10,21H,11H2,1-3H3
InChIKeyPSJPKTUACKVMOK-UHFFFAOYSA-N
XLogP3.74
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone (CID 628122) is [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone is Cc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1ccccc1.
What is the InChIKey of [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is PSJPKTUACKVMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-17(19(22)13-7-5-4-6-8-13)18-14(11-20(2)3)15(21)9-10-16(18)23-12/h4-10,21H,11H2,1-3H3.
What are the key properties of [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone?
[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 309.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 628122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).