N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine

C14H23NO4S — CID 64646928

IUPACN-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)(=O)CCOC)c1
InChIInChI=1S/C14H23NO4S/c1-4-15-10-12-5-6-14(19-3)13(9-12)11-20(16,17)8-7-18-2/h5-6,9,15H,4,7-8,10-11H2,1-3H3
InChIKeyZBBQHMILSOYTJI-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.37
Rot. Bonds9

About N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine

N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine (PubChem CID 64646928) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
PubChem CID64646928
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC NameN-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)(=O)CCOC)c1
InChIInChI=1S/C14H23NO4S/c1-4-15-10-12-5-6-14(19-3)13(9-12)11-20(16,17)8-7-18-2/h5-6,9,15H,4,7-8,10-11H2,1-3H3
InChIKeyZBBQHMILSOYTJI-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.37
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-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
CID 64647084
N-ethyl-1-[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]ethanamine
CID 64647101
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 62017038

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine (CID 64646928) is N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CS(=O)(=O)CCOC)c1.
What is the InChIKey of N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine?
The InChIKey is ZBBQHMILSOYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-15-10-12-5-6-14(19-3)13(9-12)11-20(16,17)8-7-18-2/h5-6,9,15H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine?
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine has a molecular weight of 301.41 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 64646928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).