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

C14H28N2O2 — CID 103057771

IUPAC3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
SMILESCC(C)CN(CCN(C)C)CC1COCCC1=O
InChIInChI=1S/C14H28N2O2/c1-12(2)9-16(7-6-15(3)4)10-13-11-18-8-5-14(13)17/h12-13H,5-11H2,1-4H3
InChIKeyVFCSVWZENUJBPF-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.11
Rot. Bonds7

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

3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one (PubChem CID 103057771) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
PubChem CID103057771
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
SMILESCC(C)CN(CCN(C)C)CC1COCCC1=O
InChIInChI=1S/C14H28N2O2/c1-12(2)9-16(7-6-15(3)4)10-13-11-18-8-5-14(13)17/h12-13H,5-11H2,1-4H3
InChIKeyVFCSVWZENUJBPF-UHFFFAOYSA-N
XLogP1.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
CID 103058086
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
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-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
CID 103058008
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634
3-[[benzyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057747
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one
CID 103057821

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one (CID 103057771) is 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one is CC(C)CN(CCN(C)C)CC1COCCC1=O.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one?
The InChIKey is VFCSVWZENUJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2)9-16(7-6-15(3)4)10-13-11-18-8-5-14(13)17/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one?
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one has a molecular weight of 256.39 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).