4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol

C16H19NO3 — CID 166048612

About 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol

4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol (PubChem CID 166048612) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol
• PubChem CID: 166048612
• Molecular Formula: C16H19NO3
• Molecular Weight: 273.33 g/mol
• Exact Mass: 273.14
• IUPAC Name: 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol
• SMILES: COc1ccc(NC(C)C)c(-c2ccc(O)c(O)c2)c1
• InChI: InChI=1S/C16H19NO3/c1-10(2)17-14-6-5-12(20-3)9-13(14)11-4-7-15(18)16(19)8-11/h4-10,17-19H,1-3H3
• InChIKey: KEIUHVJOWGDFPJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.33
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol?

The IUPAC name of 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol (CID 166048612) is 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol.

What is the SMILES notation for 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol?

The canonical SMILES for 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol is COc1ccc(NC(C)C)c(-c2ccc(O)c(O)c2)c1.

What is the InChIKey of 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol?

The InChIKey is KEIUHVJOWGDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)17-14-6-5-12(20-3)9-13(14)11-4-7-15(18)16(19)8-11/h4-10,17-19H,1-3H3.

What are the key properties of 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol?

4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol is sourced from PubChem (CID 166048612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).