4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol

C17H17N3O2 — CID 56840778

IUPAC4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)c1ncnc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-20(9-8-12-6-7-15(21)16(22)10-12)17-13-4-2-3-5-14(13)18-11-19-17/h2-7,10-11,21-22H,8-9H2,1H3
InChIKeyITYSWGBUQUNGTG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.72
Rot. Bonds4

About 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol

4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol (PubChem CID 56840778) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol
PubChem CID56840778
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)c1ncnc2ccccc12
InChIInChI=1S/C17H17N3O2/c1-20(9-8-12-6-7-15(21)16(22)10-12)17-13-4-2-3-5-14(13)18-11-19-17/h2-7,10-11,21-22H,8-9H2,1H3
InChIKeyITYSWGBUQUNGTG-UHFFFAOYSA-N
XLogP2.72
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol (CID 56840778) is 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol is CN(CCc1ccc(O)c(O)c1)c1ncnc2ccccc12.
What is the InChIKey of 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol?
The InChIKey is ITYSWGBUQUNGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20(9-8-12-6-7-15(21)16(22)10-12)17-13-4-2-3-5-14(13)18-11-19-17/h2-7,10-11,21-22H,8-9H2,1H3.
What are the key properties of 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol?
4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol has a molecular weight of 295.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(quinazolin-4-yl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 56840778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).