3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one

C15H21NO3 — CID 103057820

IUPAC3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
SMILESCOc1ccc(CN(C)CC2COCCC2=O)cc1
InChIInChI=1S/C15H21NO3/c1-16(10-13-11-19-8-7-15(13)17)9-12-3-5-14(18-2)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyXXHAJZOENXMWCD-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.73
Rot. Bonds5

About 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one

3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one (PubChem CID 103057820) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
PubChem CID103057820
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
SMILESCOc1ccc(CN(C)CC2COCCC2=O)cc1
InChIInChI=1S/C15H21NO3/c1-16(10-13-11-19-8-7-15(13)17)9-12-3-5-14(18-2)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyXXHAJZOENXMWCD-UHFFFAOYSA-N
XLogP1.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057852
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 103061404
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240195
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]oxan-4-one
CID 103057634
2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one
CID 55094311
3-[(4-fluorophenyl)methyl]oxan-4-one
CID 71648918
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one?
The IUPAC name of 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one (CID 103057820) is 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one?
The canonical SMILES for 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one is COc1ccc(CN(C)CC2COCCC2=O)cc1.
What is the InChIKey of 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one?
The InChIKey is XXHAJZOENXMWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(10-13-11-19-8-7-15(13)17)9-12-3-5-14(18-2)6-4-12/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one?
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one has a molecular weight of 263.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one is sourced from PubChem (CID 103057820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).