3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one

C12H23NO2 — CID 116576825

IUPAC3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2/c1-9(2)5-10(7-13)6-12(14)11-3-4-15-8-11/h9-11H,3-8,13H2,1-2H3
InChIKeyWDQMOOJRTJSITG-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.60
Rot. Bonds6

About 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one

3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one (PubChem CID 116576825) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one
PubChem CID116576825
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2/c1-9(2)5-10(7-13)6-12(14)11-3-4-15-8-11/h9-11H,3-8,13H2,1-2H3
InChIKeyWDQMOOJRTJSITG-UHFFFAOYSA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-1-cycloheptyl-5-methylhexan-1-one
CID 116577015
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
4-methyl-1-(oxolan-3-yl)pentan-1-one
CID 63563225
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]morpholine-3-carboxamide
CID 83102641
3-ethyl-1-(oxan-4-yl)pentan-1-one
CID 82919619
4-(aminomethyl)-1-cyclohexyl-6-methylheptan-2-one
CID 116576928
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
2-(3-methylbutoxy)-1-(oxolan-3-yl)ethanone
CID 104751689
methyl 4,4-dimethyl-3-oxo-2-[2-oxo-2-(oxolan-3-yl)ethyl]pentanoate
CID 165483528
N-(2-hydroxy-4-methylpentyl)oxolane-3-carboxamide
CID 103770925
2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid
CID 63738780

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one (CID 116576825) is 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one is CC(C)CC(CN)CC(=O)C1CCOC1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one?
The InChIKey is WDQMOOJRTJSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)5-10(7-13)6-12(14)11-3-4-15-8-11/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one?
3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-1-(oxolan-3-yl)hexan-1-one is sourced from PubChem (CID 116576825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).