2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one

C15H16ClNO4 — CID 82064039

IUPAC2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
SMILESNCc1cc(=O)c(OCCCOc2ccc(Cl)cc2)co1
InChIInChI=1S/C15H16ClNO4/c16-11-2-4-12(5-3-11)19-6-1-7-20-15-10-21-13(9-17)8-14(15)18/h2-5,8,10H,1,6-7,9,17H2
InChIKeyOIHVPWONDNIWNG-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.60
Rot. Bonds7

About 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one

2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one (PubChem CID 82064039) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
PubChem CID82064039
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
SMILESNCc1cc(=O)c(OCCCOc2ccc(Cl)cc2)co1
InChIInChI=1S/C15H16ClNO4/c16-11-2-4-12(5-3-11)19-6-1-7-20-15-10-21-13(9-17)8-14(15)18/h2-5,8,10H,1,6-7,9,17H2
InChIKeyOIHVPWONDNIWNG-UHFFFAOYSA-N
XLogP2.60
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one (CID 82064039) is 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one is NCc1cc(=O)c(OCCCOc2ccc(Cl)cc2)co1.
What is the InChIKey of 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one?
The InChIKey is OIHVPWONDNIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-11-2-4-12(5-3-11)19-6-1-7-20-15-10-21-13(9-17)8-14(15)18/h2-5,8,10H,1,6-7,9,17H2.
What are the key properties of 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one?
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one has a molecular weight of 309.75 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one is sourced from PubChem (CID 82064039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).