1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine

C15H25NO3S — CID 106722489

IUPAC1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
SMILESCc1cc(C(C)N)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H25NO3S/c1-11-10-13(12(2)16)6-7-14(11)19-8-9-20(17,18)15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3
InChIKeyMDECQZPSGLOMPC-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine

1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine (PubChem CID 106722489) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
PubChem CID106722489
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
SMILESCc1cc(C(C)N)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H25NO3S/c1-11-10-13(12(2)16)6-7-14(11)19-8-9-20(17,18)15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3
InChIKeyMDECQZPSGLOMPC-UHFFFAOYSA-N
XLogP2.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722297
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
(1R)-1-[4-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722564
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]ethanol
CID 106726236
1-[3-methyl-4-(2-propoxyethoxy)phenyl]ethanamine
CID 106450674
(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanamine
CID 89490025
4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
CID 106721708
1-[3-methyl-4-(2-methylpentoxy)phenyl]ethanamine
CID 113386781

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine?
The IUPAC name of 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine (CID 106722489) is 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine.
What is the SMILES notation for 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine?
The canonical SMILES for 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine is Cc1cc(C(C)N)ccc1OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine?
The InChIKey is MDECQZPSGLOMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11-10-13(12(2)16)6-7-14(11)19-8-9-20(17,18)15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3.
What are the key properties of 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine?
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine is sourced from PubChem (CID 106722489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).