4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde

C14H19NO2S — CID 62052358

IUPAC4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)C1CCSC1
InChIInChI=1S/C14H19NO2S/c1-15(13-5-6-18-10-13)8-12-7-11(9-16)3-4-14(12)17-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3
InChIKeyIEMXTMOSMZGYEE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.44
Rot. Bonds5

About 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde

4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde (PubChem CID 62052358) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
PubChem CID62052358
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)C1CCSC1
InChIInChI=1S/C14H19NO2S/c1-15(13-5-6-18-10-13)8-12-7-11(9-16)3-4-14(12)17-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3
InChIKeyIEMXTMOSMZGYEE-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.44
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

3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
4-[methyl(thiolan-3-yl)amino]benzaldehyde
CID 43296832
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
CID 62029913
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933
4-methoxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzaldehyde
CID 63273928
N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine
CID 43296266
methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
CID 82969785
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
CID 65338650
1-(3-fluoro-4-methoxyphenyl)-2-[methyl(thiolan-3-yl)amino]ethanone
CID 62053535
4-methoxy-3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzaldehyde
CID 81057200

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde (CID 62052358) is 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde is COc1ccc(C=O)cc1CN(C)C1CCSC1.
What is the InChIKey of 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde?
The InChIKey is IEMXTMOSMZGYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15(13-5-6-18-10-13)8-12-7-11(9-16)3-4-14(12)17-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3.
What are the key properties of 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde?
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde has a molecular weight of 265.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde is sourced from PubChem (CID 62052358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).