5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one

C18H17NO4 — CID 54585582

IUPAC5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one
SMILESCc1ccccc1CNCc1cc(=O)c2c(O)c(O)ccc2o1
InChIInChI=1S/C18H17NO4/c1-11-4-2-3-5-12(11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3
InChIKeyRJZHCGLZVIZVGZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.80
Rot. Bonds4

About 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one

5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one (PubChem CID 54585582) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one
PubChem CID54585582
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one
SMILESCc1ccccc1CNCc1cc(=O)c2c(O)c(O)ccc2o1
InChIInChI=1S/C18H17NO4/c1-11-4-2-3-5-12(11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3
InChIKeyRJZHCGLZVIZVGZ-UHFFFAOYSA-N
XLogP2.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.80
H-Bond Donors ≤ 53
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 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one?
The IUPAC name of 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one (CID 54585582) is 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one?
The canonical SMILES for 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one is Cc1ccccc1CNCc1cc(=O)c2c(O)c(O)ccc2o1.
What is the InChIKey of 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one?
The InChIKey is RJZHCGLZVIZVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-4-2-3-5-12(11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3.
What are the key properties of 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one?
5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-[[(2-methylphenyl)methylamino]methyl]chromen-4-one is sourced from PubChem (CID 54585582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).