2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one

C15H17NO4 — CID 82064033

IUPAC2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
SMILESCc1cccc(OCCOc2coc(CN)cc2=O)c1
InChIInChI=1S/C15H17NO4/c1-11-3-2-4-12(7-11)18-5-6-19-15-10-20-13(9-16)8-14(15)17/h2-4,7-8,10H,5-6,9,16H2,1H3
InChIKeyGJOZCTZMKBLBTR-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.86
Rot. Bonds6

About 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one

2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one (PubChem CID 82064033) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
PubChem CID82064033
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
SMILESCc1cccc(OCCOc2coc(CN)cc2=O)c1
InChIInChI=1S/C15H17NO4/c1-11-3-2-4-12(7-11)18-5-6-19-15-10-20-13(9-16)8-14(15)17/h2-4,7-8,10H,5-6,9,16H2,1H3
InChIKeyGJOZCTZMKBLBTR-UHFFFAOYSA-N
XLogP1.86
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.86
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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Related Compounds

2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82063932
2-(aminomethyl)-5-(2-naphthalen-1-yloxyethoxy)pyran-4-one
CID 93212181
2-(hydroxymethyl)-5-[2-(3-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82063884
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2,5-diamino-4-[2-(3-methylphenoxy)ethoxy]phenol
CID 91322801
5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193472
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
[8-[2-(3-methylphenoxy)ethoxy]imidazo[1,2-a]pyridin-3-yl]methanamine
CID 82056333
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-(3-methylphenoxy)acetate
CID 7217981
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
ethane;ethene;2-(3-methylphenoxy)ethanamine;molecular hydrogen
CID 170739298
3-amino-N-methyl-4-[2-(3-methylphenoxy)ethoxy]benzamide
CID 82070425

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one (CID 82064033) is 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one is Cc1cccc(OCCOc2coc(CN)cc2=O)c1.
What is the InChIKey of 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one?
The InChIKey is GJOZCTZMKBLBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-3-2-4-12(7-11)18-5-6-19-15-10-20-13(9-16)8-14(15)17/h2-4,7-8,10H,5-6,9,16H2,1H3.
What are the key properties of 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one?
2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one has a molecular weight of 275.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one is sourced from PubChem (CID 82064033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).