1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine

C15H25NO3S — CID 107759221

IUPAC1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C15H25NO3S/c1-10(2)12(4)20(17,18)9-14-8-13(11(3)16)6-7-15(14)19-5/h6-8,10-12H,9,16H2,1-5H3
InChIKeyKKZOBEXWWYLMRC-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine

1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine (PubChem CID 107759221) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine
PubChem CID107759221
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1CS(=O)(=O)C(C)C(C)C
InChIInChI=1S/C15H25NO3S/c1-10(2)12(4)20(17,18)9-14-8-13(11(3)16)6-7-15(14)19-5/h6-8,10-12H,9,16H2,1-5H3
InChIKeyKKZOBEXWWYLMRC-UHFFFAOYSA-N
XLogP2.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(cyclohexylsulfonylmethyl)-4-methoxyphenyl]ethanamine
CID 64673614
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178939
1-[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]ethanamine
CID 64653784
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]ethanamine
CID 54936626
N-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 60861216
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
1-[3-[(3,4-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanamine
CID 60860414
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine (CID 107759221) is 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine is COc1ccc(C(C)N)cc1CS(=O)(=O)C(C)C(C)C.
What is the InChIKey of 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine?
The InChIKey is KKZOBEXWWYLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-10(2)12(4)20(17,18)9-14-8-13(11(3)16)6-7-15(14)19-5/h6-8,10-12H,9,16H2,1-5H3.
What are the key properties of 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine?
1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107759221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).