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

C15H21NO2 — CID 103057652

IUPAC3-[[benzyl(ethyl)amino]methyl]oxan-4-one
SMILESCCN(Cc1ccccc1)CC1COCCC1=O
InChIInChI=1S/C15H21NO2/c1-2-16(10-13-6-4-3-5-7-13)11-14-12-18-9-8-15(14)17/h3-7,14H,2,8-12H2,1H3
InChIKeyZBDVFSFVMHQDPX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds5

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

3-[[benzyl(ethyl)amino]methyl]oxan-4-one (PubChem CID 103057652) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[benzyl(ethyl)amino]methyl]oxan-4-one
PubChem CID103057652
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[[benzyl(ethyl)amino]methyl]oxan-4-one
SMILESCCN(Cc1ccccc1)CC1COCCC1=O
InChIInChI=1S/C15H21NO2/c1-2-16(10-13-6-4-3-5-7-13)11-14-12-18-9-8-15(14)17/h3-7,14H,2,8-12H2,1H3
InChIKeyZBDVFSFVMHQDPX-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[benzyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057747
2-[[benzyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62614565
3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
CID 103057811
(5S)-5-[[benzyl(ethyl)amino]methyl]pyrrolidin-2-one
CID 123624620
3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057852
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
CID 103057771
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
(3R)-3-phenylmethoxyoxan-4-one
CID 59445816
N-benzyl-N-(piperidin-2-ylmethyl)ethanamine;dihydrochloride
CID 56831759
3-[[benzyl(ethyl)amino]methyl]cyclopentan-1-amine
CID 66008001

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[benzyl(ethyl)amino]methyl]oxan-4-one (CID 103057652) is 3-[[benzyl(ethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[benzyl(ethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[benzyl(ethyl)amino]methyl]oxan-4-one is CCN(Cc1ccccc1)CC1COCCC1=O.
What is the InChIKey of 3-[[benzyl(ethyl)amino]methyl]oxan-4-one?
The InChIKey is ZBDVFSFVMHQDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-16(10-13-6-4-3-5-7-13)11-14-12-18-9-8-15(14)17/h3-7,14H,2,8-12H2,1H3.
What are the key properties of 3-[[benzyl(ethyl)amino]methyl]oxan-4-one?
3-[[benzyl(ethyl)amino]methyl]oxan-4-one has a molecular weight of 247.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).