1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine

C15H25NO3S — CID 107760430

IUPAC1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine
SMILESCOc1ccc(C(N)CS(=O)CCC(C)C)cc1OC
InChIInChI=1S/C15H25NO3S/c1-11(2)7-8-20(17)10-13(16)12-5-6-14(18-3)15(9-12)19-4/h5-6,9,11,13H,7-8,10,16H2,1-4H3
InChIKeyXRXFSRNYIQZXJC-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.50
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine

1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine (PubChem CID 107760430) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine
PubChem CID107760430
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine
SMILESCOc1ccc(C(N)CS(=O)CCC(C)C)cc1OC
InChIInChI=1S/C15H25NO3S/c1-11(2)7-8-20(17)10-13(16)12-5-6-14(18-3)15(9-12)19-4/h5-6,9,11,13H,7-8,10,16H2,1-4H3
InChIKeyXRXFSRNYIQZXJC-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(2-methylbutylsulfinyl)ethanamine
CID 107759876
1-(2-methoxy-5-methylphenyl)-2-(3-methylbutylsulfinyl)ethanamine
CID 107760481
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
1-(3,4-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanamine
CID 64651043
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
CID 71044038
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine (CID 107760430) is 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine is COc1ccc(C(N)CS(=O)CCC(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine?
The InChIKey is XRXFSRNYIQZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(2)7-8-20(17)10-13(16)12-5-6-14(18-3)15(9-12)19-4/h5-6,9,11,13H,7-8,10,16H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine?
1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine has a molecular weight of 299.44 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(3-methylbutylsulfinyl)ethanamine is sourced from PubChem (CID 107760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).