3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid

C15H17NO4 — CID 103239302

IUPAC3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC1CCOCC1
InChIInChI=1S/C15H17NO4/c17-15(18)14-12(9-16-10-5-7-19-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10,16H,5-9H2,(H,17,18)
InChIKeyOFUBTEMSRAHTMI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.40
Rot. Bonds4

About 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103239302) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103239302
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC1CCOCC1
InChIInChI=1S/C15H17NO4/c17-15(18)14-12(9-16-10-5-7-19-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10,16H,5-9H2,(H,17,18)
InChIKeyOFUBTEMSRAHTMI-UHFFFAOYSA-N
XLogP2.40
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269

Frequently Asked Questions

What is the IUPAC name of 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103239302) is 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNC1CCOCC1.
What is the InChIKey of 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is OFUBTEMSRAHTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-15(18)14-12(9-16-10-5-7-19-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10,16H,5-9H2,(H,17,18).
What are the key properties of 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103239302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).