2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one

C19H21NO3 — CID 15671146

IUPAC2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)OC(C)(COc1ccc(N)cc1)CC2=O
InChIInChI=1S/C19H21NO3/c1-12-8-13(2)18-16(21)10-19(3,23-17(18)9-12)11-22-15-6-4-14(20)5-7-15/h4-9H,10-11,20H2,1-3H3
InChIKeyHIESIWPXQQMUDK-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one

2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one (PubChem CID 15671146) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one
PubChem CID15671146
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one
SMILESCc1cc(C)c2c(c1)OC(C)(COc1ccc(N)cc1)CC2=O
InChIInChI=1S/C19H21NO3/c1-12-8-13(2)18-16(21)10-19(3,23-17(18)9-12)11-22-15-6-4-14(20)5-7-15/h4-9H,10-11,20H2,1-3H3
InChIKeyHIESIWPXQQMUDK-UHFFFAOYSA-N
XLogP3.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one?
The IUPAC name of 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one (CID 15671146) is 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one.
What is the SMILES notation for 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one?
The canonical SMILES for 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one is Cc1cc(C)c2c(c1)OC(C)(COc1ccc(N)cc1)CC2=O.
What is the InChIKey of 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one?
The InChIKey is HIESIWPXQQMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-13(2)18-16(21)10-19(3,23-17(18)9-12)11-22-15-6-4-14(20)5-7-15/h4-9H,10-11,20H2,1-3H3.
What are the key properties of 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one?
2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one is sourced from PubChem (CID 15671146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).