3-(3-aminopropoxy)-2-methylpyran-4-one

C9H13NO3 — CID 84658987

IUPAC3-(3-aminopropoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCCN
InChIInChI=1S/C9H13NO3/c1-7-9(13-5-2-4-10)8(11)3-6-12-7/h3,6H,2,4-5,10H2,1H3
InChIKeyFLWLSPSMKRTLRU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.68
Rot. Bonds4

About 3-(3-aminopropoxy)-2-methylpyran-4-one

3-(3-aminopropoxy)-2-methylpyran-4-one (PubChem CID 84658987) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-2-methylpyran-4-one.

Molecular Properties

Compound Name3-(3-aminopropoxy)-2-methylpyran-4-one
PubChem CID84658987
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(3-aminopropoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCCN
InChIInChI=1S/C9H13NO3/c1-7-9(13-5-2-4-10)8(11)3-6-12-7/h3,6H,2,4-5,10H2,1H3
InChIKeyFLWLSPSMKRTLRU-UHFFFAOYSA-N
XLogP0.68
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Aminomethyl)-5-butoxypyran-4-one
CID 82064025
2-(Aminomethyl)-5-propoxy-4H-pyran-4-one
CID 42625908
2-(Aminomethyl)-5-ethoxypyran-4-one
CID 82063231
3-(2-Aminoethoxy)-2-methylpyran-4-one
CID 82503147
2-Amino-1-(4,5-dihydrofuran-2-yl)ethan-1-one
CID 84020560
2-Amino-1-(3,4-dihydro-2H-pyran-6-yl)ethan-1-one
CID 84020686
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)propan-1-one
CID 84020972
3-(3-Aminopropoxy)pyran-4-one
CID 84653359
3-(2-Aminopropoxy)-2-methylpyran-4-one
CID 84658988
2-(2-aminoethoxy)-1-(3,4-dihydro-2H-pyran-6-yl)ethanone
CID 102648422
2-(2-Aminoethoxy)-1-(2,3-dihydrofuran-5-yl)ethanone
CID 102652546
2-(2-Aminoethyl)-3-hydroxypyran-4-one
CID 112711902

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-2-methylpyran-4-one?
The IUPAC name of 3-(3-aminopropoxy)-2-methylpyran-4-one (CID 84658987) is 3-(3-aminopropoxy)-2-methylpyran-4-one.
What is the SMILES notation for 3-(3-aminopropoxy)-2-methylpyran-4-one?
The canonical SMILES for 3-(3-aminopropoxy)-2-methylpyran-4-one is Cc1occc(=O)c1OCCCN.
What is the InChIKey of 3-(3-aminopropoxy)-2-methylpyran-4-one?
The InChIKey is FLWLSPSMKRTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7-9(13-5-2-4-10)8(11)3-6-12-7/h3,6H,2,4-5,10H2,1H3.
What are the key properties of 3-(3-aminopropoxy)-2-methylpyran-4-one?
3-(3-aminopropoxy)-2-methylpyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-2-methylpyran-4-one is sourced from PubChem (CID 84658987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).