methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate

C14H21NO3S — CID 64613327

IUPACmethyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
SMILESCCNCc1ccc(OC)c(CSCC(=O)OC)c1
InChIInChI=1S/C14H21NO3S/c1-4-15-8-11-5-6-13(17-2)12(7-11)9-19-10-14(16)18-3/h5-7,15H,4,8-10H2,1-3H3
InChIKeyIHBFQZRUKAEXJC-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate

methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate (PubChem CID 64613327) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
PubChem CID64613327
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
SMILESCCNCc1ccc(OC)c(CSCC(=O)OC)c1
InChIInChI=1S/C14H21NO3S/c1-4-15-8-11-5-6-13(17-2)12(7-11)9-19-10-14(16)18-3/h5-7,15H,4,8-10H2,1-3H3
InChIKeyIHBFQZRUKAEXJC-UHFFFAOYSA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
methyl 3-[5-(ethylaminomethyl)-2-methoxyphenoxy]propanoate
CID 63950104
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 62017038
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
1-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-6-methylpyridin-2-one
CID 62019127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate (CID 64613327) is methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate is CCNCc1ccc(OC)c(CSCC(=O)OC)c1.
What is the InChIKey of methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate?
The InChIKey is IHBFQZRUKAEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-15-8-11-5-6-13(17-2)12(7-11)9-19-10-14(16)18-3/h5-7,15H,4,8-10H2,1-3H3.
What are the key properties of methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate?
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate has a molecular weight of 283.39 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate is sourced from PubChem (CID 64613327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).