4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde

C16H23NO3 — CID 62391104

IUPAC4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde
SMILESCOc1ccccc1CN(C)CC1(C=O)CCOCC1
InChIInChI=1S/C16H23NO3/c1-17(11-14-5-3-4-6-15(14)19-2)12-16(13-18)7-9-20-10-8-16/h3-6,13H,7-12H2,1-2H3
InChIKeyQWPLMFBIDZTFTH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.12
Rot. Bonds6

About 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde

4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde (PubChem CID 62391104) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde
PubChem CID62391104
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde
SMILESCOc1ccccc1CN(C)CC1(C=O)CCOCC1
InChIInChI=1S/C16H23NO3/c1-17(11-14-5-3-4-6-15(14)19-2)12-16(13-18)7-9-20-10-8-16/h3-6,13H,7-12H2,1-2H3
InChIKeyQWPLMFBIDZTFTH-UHFFFAOYSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 115249526
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
methyl 1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247629
N-[[1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methyl]ethanamine
CID 62259078
3-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxolane-3-carbaldehyde
CID 62277796
[1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methanol
CID 62265112
1-(2-methoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 63142889
4-[[1-(2-methoxyphenyl)propan-2-yl-methylamino]methyl]oxan-4-amine
CID 115295543
2-bromo-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 61417709
N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
CID 62554444
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxolane-3-carbaldehyde
CID 62277927
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-2-methylpentanal
CID 62277579

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde (CID 62391104) is 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde is COc1ccccc1CN(C)CC1(C=O)CCOCC1.
What is the InChIKey of 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The InChIKey is QWPLMFBIDZTFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(11-14-5-3-4-6-15(14)19-2)12-16(13-18)7-9-20-10-8-16/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde has a molecular weight of 277.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62391104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).