1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine

C13H20ClNO3S — CID 114984084

IUPAC1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine
SMILESCCNC(CCS(C)(=O)=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-3-15-12(7-8-19(2,16)17)10-18-13-6-4-5-11(14)9-13/h4-6,9,12,15H,3,7-8,10H2,1-2H3
InChIKeyQRIYMTZFHVPHME-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.13
Rot. Bonds8

About 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine

1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine (PubChem CID 114984084) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine
PubChem CID114984084
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine
SMILESCCNC(CCS(C)(=O)=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-3-15-12(7-8-19(2,16)17)10-18-13-6-4-5-11(14)9-13/h4-6,9,12,15H,3,7-8,10H2,1-2H3
InChIKeyQRIYMTZFHVPHME-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-ethoxyphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine (CID 114984084) is 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine is CCNC(CCS(C)(=O)=O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine?
The InChIKey is QRIYMTZFHVPHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-3-15-12(7-8-19(2,16)17)10-18-13-6-4-5-11(14)9-13/h4-6,9,12,15H,3,7-8,10H2,1-2H3.
What are the key properties of 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine?
1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine has a molecular weight of 305.83 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-N-ethyl-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 114984084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).