1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol

C9H11NO3 — CID 13387299

IUPAC1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
SMILESNCC1OCc2c1ccc(O)c2O
InChIInChI=1S/C9H11NO3/c10-3-8-5-1-2-7(11)9(12)6(5)4-13-8/h1-2,8,11-12H,3-4,10H2
InChIKeyWKBXDYPKIPBECR-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.63
Rot. Bonds1

About 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol

1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol (PubChem CID 13387299) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol.

Molecular Properties

Compound Name1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
PubChem CID13387299
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
SMILESNCC1OCc2c1ccc(O)c2O
InChIInChI=1S/C9H11NO3/c10-3-8-5-1-2-7(11)9(12)6(5)4-13-8/h1-2,8,11-12H,3-4,10H2
InChIKeyWKBXDYPKIPBECR-UHFFFAOYSA-N
XLogP0.63
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol?
The IUPAC name of 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol (CID 13387299) is 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol.
What is the SMILES notation for 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol?
The canonical SMILES for 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol is NCC1OCc2c1ccc(O)c2O.
What is the InChIKey of 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol?
The InChIKey is WKBXDYPKIPBECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-3-8-5-1-2-7(11)9(12)6(5)4-13-8/h1-2,8,11-12H,3-4,10H2.
What are the key properties of 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol?
1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol has a molecular weight of 181.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol is sourced from PubChem (CID 13387299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).