N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine

C20H25NO3S — CID 46990625

IUPACN-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
SMILESC=CCc1ccccc1OCCN(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S/c1-4-7-18-8-5-6-9-20(18)24-15-14-21(2)16-17-10-12-19(13-11-17)25(3,22)23/h4-6,8-13H,1,7,14-16H2,2-3H3
InChIKeyAMUFYUFTCYYASW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.33
Rot. Bonds9

About N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine

N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine (PubChem CID 46990625) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
PubChem CID46990625
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
SMILESC=CCc1ccccc1OCCN(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S/c1-4-7-18-8-5-6-9-20(18)24-15-14-21(2)16-17-10-12-19(13-11-17)25(3,22)23/h4-6,8-13H,1,7,14-16H2,2-3H3
InChIKeyAMUFYUFTCYYASW-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The IUPAC name of N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine (CID 46990625) is N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine.
What is the SMILES notation for N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The canonical SMILES for N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine is C=CCc1ccccc1OCCN(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The InChIKey is AMUFYUFTCYYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-4-7-18-8-5-6-9-20(18)24-15-14-21(2)16-17-10-12-19(13-11-17)25(3,22)23/h4-6,8-13H,1,7,14-16H2,2-3H3.
What are the key properties of N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine has a molecular weight of 359.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine is sourced from PubChem (CID 46990625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).