N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine

C14H22BrNO3S — CID 106722196

IUPACN-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1ccc(CNCC)cc1Br
InChIInChI=1S/C14H22BrNO3S/c1-3-8-20(17,18)9-7-19-14-6-5-12(10-13(14)15)11-16-4-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyVCEUIEDEWWSGOY-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.76
Rot. Bonds9

About N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine

N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine (PubChem CID 106722196) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
PubChem CID106722196
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC NameN-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1ccc(CNCC)cc1Br
InChIInChI=1S/C14H22BrNO3S/c1-3-8-20(17,18)9-7-19-14-6-5-12(10-13(14)15)11-16-4-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyVCEUIEDEWWSGOY-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
CID 63047238
N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721959
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine (CID 106722196) is N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine is CCCS(=O)(=O)CCOc1ccc(CNCC)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
The InChIKey is VCEUIEDEWWSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-3-8-20(17,18)9-7-19-14-6-5-12(10-13(14)15)11-16-4-2/h5-6,10,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine has a molecular weight of 364.31 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 106722196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).