2-(1-aminopropan-2-yl)-3-methoxypyran-4-one

C9H13NO3 — CID 112712414

IUPAC2-(1-aminopropan-2-yl)-3-methoxypyran-4-one
SMILESCOc1c(C(C)CN)occc1=O
InChIInChI=1S/C9H13NO3/c1-6(5-10)8-9(12-2)7(11)3-4-13-8/h3-4,6H,5,10H2,1-2H3
InChIKeyWCZHLWVDRFHQHB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.71
Rot. Bonds3

About 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one

2-(1-aminopropan-2-yl)-3-methoxypyran-4-one (PubChem CID 112712414) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one.

Molecular Properties

Compound Name2-(1-aminopropan-2-yl)-3-methoxypyran-4-one
PubChem CID112712414
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(1-aminopropan-2-yl)-3-methoxypyran-4-one
SMILESCOc1c(C(C)CN)occc1=O
InChIInChI=1S/C9H13NO3/c1-6(5-10)8-9(12-2)7(11)3-4-13-8/h3-4,6H,5,10H2,1-2H3
InChIKeyWCZHLWVDRFHQHB-UHFFFAOYSA-N
XLogP0.71
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Aminomethyl)-5-(2-methylpropoxy)pyran-4-one
CID 82064031
3-(2-Aminoethoxy)-2-methylpyran-4-one
CID 82503147
3-(3-Aminopropoxy)pyran-4-one
CID 84653359
3-(3-Aminopropoxy)-2-methylpyran-4-one
CID 84658987
3-(2-Aminopropoxy)-2-methylpyran-4-one
CID 84658988
2-(2-Aminoethyl)-3-hydroxypyran-4-one
CID 112711902
2-(2-Aminoethyl)-3-methoxypyran-4-one
CID 112712058
2-(1-Aminopropan-2-yl)-3-hydroxypyran-4-one
CID 112712062
2-(1-Aminopropan-2-yl)-5-hydroxypyran-4-one
CID 112712066
2-(3-Aminopropyl)-3-methoxypyran-4-one
CID 112712411
3-Methoxy-2-[2-(methylamino)ethyl]pyran-4-one
CID 112712412
2-(2-Aminopropyl)-3-methoxypyran-4-one
CID 112712413

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one?
The IUPAC name of 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one (CID 112712414) is 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one.
What is the SMILES notation for 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one?
The canonical SMILES for 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one is COc1c(C(C)CN)occc1=O.
What is the InChIKey of 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one?
The InChIKey is WCZHLWVDRFHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(5-10)8-9(12-2)7(11)3-4-13-8/h3-4,6H,5,10H2,1-2H3.
What are the key properties of 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one?
2-(1-aminopropan-2-yl)-3-methoxypyran-4-one has a molecular weight of 183.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-yl)-3-methoxypyran-4-one is sourced from PubChem (CID 112712414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).