1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine

C12H18ClNO3S — CID 54937433

IUPAC1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Cl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-9(14)7-10-8-11(13)3-4-12(10)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyXVXBESBSYYYCRF-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.65
Rot. Bonds6

About 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine

1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine (PubChem CID 54937433) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
PubChem CID54937433
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Cl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-9(14)7-10-8-11(13)3-4-12(10)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyXVXBESBSYYYCRF-UHFFFAOYSA-N
XLogP1.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
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5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
1-(2-butan-2-yloxy-5-chlorophenyl)propan-2-amine
CID 60907849
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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine (CID 54937433) is 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine is CC(N)Cc1cc(Cl)ccc1OCCS(C)(=O)=O.
What is the InChIKey of 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine?
The InChIKey is XVXBESBSYYYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-9(14)7-10-8-11(13)3-4-12(10)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine?
1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine has a molecular weight of 291.80 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 54937433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).