N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine

C15H25NO3S — CID 56794038

IUPACN,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine
SMILESCCC(C)(C)N(C)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-6-15(2,3)16(4)10-11-19-13-8-7-9-14(12-13)20(5,17)18/h7-9,12H,6,10-11H2,1-5H3
InChIKeyFWQRAKDIFIOJFT-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.59
Rot. Bonds7

About N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine

N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine (PubChem CID 56794038) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine
PubChem CID56794038
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine
SMILESCCC(C)(C)N(C)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-6-15(2,3)16(4)10-11-19-13-8-7-9-14(12-13)20(5,17)18/h7-9,12H,6,10-11H2,1-5H3
InChIKeyFWQRAKDIFIOJFT-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine?
The IUPAC name of N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine (CID 56794038) is N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine.
What is the SMILES notation for N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine?
The canonical SMILES for N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine is CCC(C)(C)N(C)CCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine?
The InChIKey is FWQRAKDIFIOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-6-15(2,3)16(4)10-11-19-13-8-7-9-14(12-13)20(5,17)18/h7-9,12H,6,10-11H2,1-5H3.
What are the key properties of N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine?
N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[2-(3-methylsulfonylphenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 56794038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).