3-(benzylamino)benzene-1,2-diol

C13H13NO2 — CID 21321441

IUPAC3-(benzylamino)benzene-1,2-diol
SMILESOc1cccc(NCc2ccccc2)c1O
InChIInChI=1S/C13H13NO2/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10/h1-8,14-16H,9H2
InChIKeySFBJVUCCJJBYTA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.71
Rot. Bonds3

About 3-(benzylamino)benzene-1,2-diol

3-(benzylamino)benzene-1,2-diol (PubChem CID 21321441) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(benzylamino)benzene-1,2-diol.

Molecular Properties

Compound Name3-(benzylamino)benzene-1,2-diol
PubChem CID21321441
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-(benzylamino)benzene-1,2-diol
SMILESOc1cccc(NCc2ccccc2)c1O
InChIInChI=1S/C13H13NO2/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10/h1-8,14-16H,9H2
InChIKeySFBJVUCCJJBYTA-UHFFFAOYSA-N
XLogP2.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(benzylamino)benzene-1,2-diol?
The IUPAC name of 3-(benzylamino)benzene-1,2-diol (CID 21321441) is 3-(benzylamino)benzene-1,2-diol.
What is the SMILES notation for 3-(benzylamino)benzene-1,2-diol?
The canonical SMILES for 3-(benzylamino)benzene-1,2-diol is Oc1cccc(NCc2ccccc2)c1O.
What is the InChIKey of 3-(benzylamino)benzene-1,2-diol?
The InChIKey is SFBJVUCCJJBYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-8-4-7-11(13(12)16)14-9-10-5-2-1-3-6-10/h1-8,14-16H,9H2.
What are the key properties of 3-(benzylamino)benzene-1,2-diol?
3-(benzylamino)benzene-1,2-diol has a molecular weight of 215.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)benzene-1,2-diol is sourced from PubChem (CID 21321441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).