2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine

C13H20ClNO3S — CID 106728453

IUPAC2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1c(Cl)cccc1CCN
InChIInChI=1S/C13H20ClNO3S/c1-2-9-19(16,17)10-8-18-13-11(6-7-15)4-3-5-12(13)14/h3-5H,2,6-10,15H2,1H3
InChIKeyBNHPMMAVGFBZEC-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.04
Rot. Bonds8

About 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine

2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine (PubChem CID 106728453) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
PubChem CID106728453
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
SMILESCCCS(=O)(=O)CCOc1c(Cl)cccc1CCN
InChIInChI=1S/C13H20ClNO3S/c1-2-9-19(16,17)10-8-18-13-11(6-7-15)4-3-5-12(13)14/h3-5H,2,6-10,15H2,1H3
InChIKeyBNHPMMAVGFBZEC-UHFFFAOYSA-N
XLogP2.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
CID 112615068
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612
2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-[3-ethoxy-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095267
2-[2-(2-aminoethyl)-6-chlorophenoxy]-N-ethylacetamide
CID 112615081
2-[2-(2-aminoethyl)-6-chlorophenoxy]propanamide
CID 112615054
1-[3-fluoro-2-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728472
2-[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 115957801
[2-(2-ethylsulfonylethoxy)-3-fluorophenyl]methanamine
CID 112607984
2-[2-(2-aminoethyl)-6-chlorophenoxy]-N-ethyl-N-methylacetamide
CID 112615060
1-chloro-2-ethoxy-3-propylbenzene
CID 143260119

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine (CID 106728453) is 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine is CCCS(=O)(=O)CCOc1c(Cl)cccc1CCN.
What is the InChIKey of 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine?
The InChIKey is BNHPMMAVGFBZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-2-9-19(16,17)10-8-18-13-11(6-7-15)4-3-5-12(13)14/h3-5H,2,6-10,15H2,1H3.
What are the key properties of 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine?
2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine has a molecular weight of 305.83 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine is sourced from PubChem (CID 106728453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).