3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one

C13H25NO2 — CID 103058086

IUPAC3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
SMILESCCC(C)CN(CC)CC1COCCC1=O
InChIInChI=1S/C13H25NO2/c1-4-11(3)8-14(5-2)9-12-10-16-7-6-13(12)15/h11-12H,4-10H2,1-3H3
InChIKeyBJSPKHSANANDNJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds6

About 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one

3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one (PubChem CID 103058086) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
PubChem CID103058086
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
SMILESCCC(C)CN(CC)CC1COCCC1=O
InChIInChI=1S/C13H25NO2/c1-4-11(3)8-14(5-2)9-12-10-16-7-6-13(12)15/h11-12H,4-10H2,1-3H3
InChIKeyBJSPKHSANANDNJ-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
CID 103057771
3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
CID 103058008
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
CID 103058171
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
CID 103057811
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634
3-(3-methylbut-3-enyl)oxan-4-one
CID 106468752

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one (CID 103058086) is 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one is CCC(C)CN(CC)CC1COCCC1=O.
What is the InChIKey of 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one?
The InChIKey is BJSPKHSANANDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11(3)8-14(5-2)9-12-10-16-7-6-13(12)15/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one?
3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one has a molecular weight of 227.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).