N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine

C12H19NO3S — CID 54861557

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine
SMILESCOCc1ccccc1CNCCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-10-12-6-4-3-5-11(12)9-13-7-8-17(2,14)15/h3-6,13H,7-10H2,1-2H3
InChIKeyJHANRMIEFAGEHB-UHFFFAOYSA-N
MW257.35 g/mol
LogP0.97
Rot. Bonds7

About N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine

N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine (PubChem CID 54861557) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine
PubChem CID54861557
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine
SMILESCOCc1ccccc1CNCCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-10-12-6-4-3-5-11(12)9-13-7-8-17(2,14)15/h3-6,13H,7-10H2,1-2H3
InChIKeyJHANRMIEFAGEHB-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine (CID 54861557) is N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine is COCc1ccccc1CNCCS(C)(=O)=O.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine?
The InChIKey is JHANRMIEFAGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-16-10-12-6-4-3-5-11(12)9-13-7-8-17(2,14)15/h3-6,13H,7-10H2,1-2H3.
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine?
N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine has a molecular weight of 257.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 54861557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).