N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine

C12H19NO3S — CID 54936992

IUPACN-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1OCCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-3-13-10-11-6-4-5-7-12(11)16-8-9-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyQDUHAGBNMOELFC-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.22
Rot. Bonds7

About N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine

N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine (PubChem CID 54936992) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
PubChem CID54936992
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1OCCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-3-13-10-11-6-4-5-7-12(11)16-8-9-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3
InChIKeyQDUHAGBNMOELFC-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2-tert-butylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721979
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 54937034
N-[[2-chloro-6-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 114318919
3-[2-(ethylaminomethyl)phenoxy]propanamide
CID 43277204
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methyl]ethanamine
CID 62453952
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004
N-[(2-but-3-ynoxyphenyl)methyl]ethanamine
CID 60881032
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-2-amine
CID 55160594
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
N-[[2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 55073215

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine (CID 54936992) is N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine is CCNCc1ccccc1OCCS(C)(=O)=O.
What is the InChIKey of N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine?
The InChIKey is QDUHAGBNMOELFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-13-10-11-6-4-5-7-12(11)16-8-9-17(2,14)15/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine?
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine has a molecular weight of 257.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 54936992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).