1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine

C15H25NO3S — CID 60915943

IUPAC1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)c(OCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H25NO3S/c1-5-14(16)10-13-8-11(2)15(12(3)9-13)19-6-7-20(4,17)18/h8-9,14H,5-7,10,16H2,1-4H3
InChIKeyBFWKJWQZDDXXMH-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.01
Rot. Bonds7

About 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine

1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine (PubChem CID 60915943) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
PubChem CID60915943
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)c(OCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H25NO3S/c1-5-14(16)10-13-8-11(2)15(12(3)9-13)19-6-7-20(4,17)18/h8-9,14H,5-7,10,16H2,1-4H3
InChIKeyBFWKJWQZDDXXMH-UHFFFAOYSA-N
XLogP2.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890397
1-[4-(2-fluoroethoxy)-3,5-dimethylphenyl]butan-2-amine
CID 80695276
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
3-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 60907081
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
N-[[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936905
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
CID 54930389
1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
CID 62311991
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]-N-methylacetamide
CID 54930344
1-[3,5-dimethyl-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60907942

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine (CID 60915943) is 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(C)c(OCCS(C)(=O)=O)c(C)c1.
What is the InChIKey of 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The InChIKey is BFWKJWQZDDXXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-5-14(16)10-13-8-11(2)15(12(3)9-13)19-6-7-20(4,17)18/h8-9,14H,5-7,10,16H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 60915943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).