N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine

C12H19NO2S — CID 115654099

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
SMILESCOCc1cccc(CNCCS(C)=O)c1
InChIInChI=1S/C12H19NO2S/c1-15-10-12-5-3-4-11(8-12)9-13-6-7-16(2)14/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyFEPASRLZELYFSY-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.30
Rot. Bonds7

About N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine

N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine (PubChem CID 115654099) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
PubChem CID115654099
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
SMILESCOCc1cccc(CNCCS(C)=O)c1
InChIInChI=1S/C12H19NO2S/c1-15-10-12-5-3-4-11(8-12)9-13-6-7-16(2)14/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyFEPASRLZELYFSY-UHFFFAOYSA-N
XLogP1.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
2-[[3-(methoxymethyl)phenyl]methylamino]ethanol
CID 61004164
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
3-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 60970958
N',N'-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54896843
3-[[3-(methoxymethyl)phenyl]methylamino]-N,N-dimethylpropanamide
CID 54896362
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
N-[(2-ethylphenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 62392624
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[(3,5-dichlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 61003276
2-(2,2-difluoroethoxy)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 103081000
N-[[3-(methoxymethyl)phenyl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 61003267

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine (CID 115654099) is N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine is COCc1cccc(CNCCS(C)=O)c1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine?
The InChIKey is FEPASRLZELYFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-15-10-12-5-3-4-11(8-12)9-13-6-7-16(2)14/h3-5,8,13H,6-7,9-10H2,1-2H3.
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine?
N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine has a molecular weight of 241.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115654099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).