1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one

C12H23NO3 — CID 116603098

IUPAC1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(3-6-15-2)11(14)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3
InChIKeyPXJGDTYXDGKMCB-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.98
Rot. Bonds6

About 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one

1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one (PubChem CID 116603098) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
PubChem CID116603098
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(3-6-15-2)11(14)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3
InChIKeyPXJGDTYXDGKMCB-UHFFFAOYSA-N
XLogP0.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-4-methoxy-2-methylbutan-1-one
CID 116600634
1-(3-aminooxolan-3-yl)-4-methoxy-2-methylbutan-1-one
CID 116579573
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
CID 115439531
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
1-(1-aminocyclopropyl)-4-methoxy-2-methylbutan-1-one
CID 116576587
4-(aminomethyl)-N,N-bis(2-methoxyethyl)oxane-4-carboxamide;hydrochloride
CID 120917290
1-[1-(aminomethyl)cycloheptyl]-2-methylpentan-1-one
CID 107890324
1-[1-(aminomethyl)cyclohexyl]-2-methylpentan-1-one
CID 107890311
pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 102982557
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 115440262
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one (CID 116603098) is 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)C1(CN)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one?
The InChIKey is PXJGDTYXDGKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(3-6-15-2)11(14)12(9-13)4-7-16-8-5-12/h10H,3-9,13H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one?
1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one has a molecular weight of 229.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).