1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one

C12H23NO2 — CID 116589055

IUPAC1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCC(CN)O1
InChIInChI=1S/C12H23NO2/c1-12(2,3)7-6-10(14)11-5-4-9(8-13)15-11/h9,11H,4-8,13H2,1-3H3
InChIKeyJYWLXOPZONFVEB-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.89
Rot. Bonds4

About 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one

1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one (PubChem CID 116589055) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one
PubChem CID116589055
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCC(CN)O1
InChIInChI=1S/C12H23NO2/c1-12(2,3)7-6-10(14)11-5-4-9(8-13)15-11/h9,11H,4-8,13H2,1-3H3
InChIKeyJYWLXOPZONFVEB-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
1-[5-(aminomethyl)oxolan-2-yl]-3-thiophen-3-ylpropan-1-one
CID 116589205
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983
(2S,5R)-5-(aminomethyl)-N-(2-methyl-4-methylsulfonylbutan-2-yl)oxolane-2-carboxamide
CID 120794934
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-tert-butylpyrrolidin-1-yl)methanone;hydrochloride
CID 120791887
5-(aminomethyl)-N-but-3-yn-2-yloxolane-2-carboxamide
CID 114417274
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
CID 120793223
(2S,5R)-5-(aminomethyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxolane-2-carboxamide
CID 120794872
(2S,5R)-5-(aminomethyl)-N-cycloheptyl-N-methyloxolane-2-carboxamide
CID 120784974
2-(2-methoxyethoxy)ethyl 5-(aminomethyl)oxolane-2-carboxylate
CID 104563407

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one (CID 116589055) is 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one?
The InChIKey is JYWLXOPZONFVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)7-6-10(14)11-5-4-9(8-13)15-11/h9,11H,4-8,13H2,1-3H3.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one?
1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)oxolan-2-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 116589055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).