2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one

C13H12ClNO3 — CID 82064016

IUPAC2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
SMILESNCc1cc(=O)c(OCc2cccc(Cl)c2)co1
InChIInChI=1S/C13H12ClNO3/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8H,6-7,15H2
InChIKeyMXWOBWJRXLXGBP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.33
Rot. Bonds4

About 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one

2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one (PubChem CID 82064016) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
PubChem CID82064016
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
SMILESNCc1cc(=O)c(OCc2cccc(Cl)c2)co1
InChIInChI=1S/C13H12ClNO3/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8H,6-7,15H2
InChIKeyMXWOBWJRXLXGBP-UHFFFAOYSA-N
XLogP2.33
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
CID 86725722
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
CID 7178437
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 4586138
5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
CID 135152238
2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
CID 82064033
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
4-[(3-chlorophenyl)methoxy]naphthalen-1-amine
CID 63690468

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one (CID 82064016) is 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one is NCc1cc(=O)c(OCc2cccc(Cl)c2)co1.
What is the InChIKey of 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one?
The InChIKey is MXWOBWJRXLXGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8H,6-7,15H2.
What are the key properties of 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one?
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one has a molecular weight of 265.70 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 82064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).