1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine

C13H21NO2S — CID 64651086

IUPAC1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
SMILESCCS(=O)Cc1cc(C(C)NC)ccc1OC
InChIInChI=1S/C13H21NO2S/c1-5-17(15)9-12-8-11(10(2)14-3)6-7-13(12)16-4/h6-8,10,14H,5,9H2,1-4H3
InChIKeyZJFJGHHOYZSEGP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.24
Rot. Bonds6

About 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine

1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine (PubChem CID 64651086) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
PubChem CID64651086
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
SMILESCCS(=O)Cc1cc(C(C)NC)ccc1OC
InChIInChI=1S/C13H21NO2S/c1-5-17(15)9-12-8-11(10(2)14-3)6-7-13(12)16-4/h6-8,10,14H,5,9H2,1-4H3
InChIKeyZJFJGHHOYZSEGP-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
N-[1-[3-(butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64656173
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethyl]propan-1-amine
CID 64652983
1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
CID 107758662
1-[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]-N-methylethanamine
CID 106665328
1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
CID 66232006
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
2-bromo-1-[[(S)-ethylsulfinyl]methyl]-3,4-dimethoxybenzene
CID 97056142
1-[4-methoxy-3-(4-methylphenyl)phenyl]-N-methylethanamine
CID 82540557
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
1-[3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-methylethanamine
CID 62859874

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine (CID 64651086) is 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine is CCS(=O)Cc1cc(C(C)NC)ccc1OC.
What is the InChIKey of 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine?
The InChIKey is ZJFJGHHOYZSEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-17(15)9-12-8-11(10(2)14-3)6-7-13(12)16-4/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine?
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine has a molecular weight of 255.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine is sourced from PubChem (CID 64651086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).