2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde

C13H19NO3S — CID 115223153

IUPAC2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
SMILESCOc1cc(SC)c(OC)cc1CN(C)CC=O
InChIInChI=1S/C13H19NO3S/c1-14(5-6-15)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h6-8H,5,9H2,1-4H3
InChIKeyBVSXOOZFWUPXCX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.06
Rot. Bonds7

About 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde

2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde (PubChem CID 115223153) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
PubChem CID115223153
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
SMILESCOc1cc(SC)c(OC)cc1CN(C)CC=O
InChIInChI=1S/C13H19NO3S/c1-14(5-6-15)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h6-8H,5,9H2,1-4H3
InChIKeyBVSXOOZFWUPXCX-UHFFFAOYSA-N
XLogP2.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223086
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
CID 115226937
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223039
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
CID 77084818
2-[methyl-[(2,4,5-trimethoxyphenyl)methyl]amino]ethanol
CID 112683473
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223085

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde (CID 115223153) is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde is COc1cc(SC)c(OC)cc1CN(C)CC=O.
What is the InChIKey of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde?
The InChIKey is BVSXOOZFWUPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(5-6-15)9-10-7-12(17-3)13(18-4)8-11(10)16-2/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde?
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde has a molecular weight of 269.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).