3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one

C12H21NO3 — CID 103057821

IUPAC3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one
SMILESCOCCN(CC1COCCC1=O)C1CC1
InChIInChI=1S/C12H21NO3/c1-15-7-5-13(11-2-3-11)8-10-9-16-6-4-12(10)14/h10-11H,2-9H2,1H3
InChIKeyIJIANXJTJQRTTA-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.70
Rot. Bonds6

About 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one

3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one (PubChem CID 103057821) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one
PubChem CID103057821
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one
SMILESCOCCN(CC1COCCC1=O)C1CC1
InChIInChI=1S/C12H21NO3/c1-15-7-5-13(11-2-3-11)8-10-9-16-6-4-12(10)14/h10-11H,2-9H2,1H3
InChIKeyIJIANXJTJQRTTA-UHFFFAOYSA-N
XLogP0.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057834
N-(2-methoxyethyl)-N-[[(3S)-oxolan-3-yl]methyl]cyclopropanamine
CID 52533901
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
CID 103058008
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]oxan-4-one
CID 103057738
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
CID 103057771
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057820

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one (CID 103057821) is 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one is COCCN(CC1COCCC1=O)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one?
The InChIKey is IJIANXJTJQRTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-15-7-5-13(11-2-3-11)8-10-9-16-6-4-12(10)14/h10-11H,2-9H2,1H3.
What are the key properties of 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one?
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one has a molecular weight of 227.30 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2-methoxyethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).