1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine

C13H21NO2S — CID 117391912

IUPAC1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)ccc(SC)c1OC
InChIInChI=1S/C13H21NO2S/c1-13(2,14)8-9-6-7-10(17-5)12(16-4)11(9)15-3/h6-7H,8,14H2,1-5H3
InChIKeyIYGXVDWMUXWRDU-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.71
Rot. Bonds5

About 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine

1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine (PubChem CID 117391912) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine
PubChem CID117391912
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)ccc(SC)c1OC
InChIInChI=1S/C13H21NO2S/c1-13(2,14)8-9-6-7-10(17-5)12(16-4)11(9)15-3/h6-7H,8,14H2,1-5H3
InChIKeyIYGXVDWMUXWRDU-UHFFFAOYSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-difluoro-4-methylsulfanylphenyl)-2-methylpropan-2-amine
CID 117334738
1-[(2,3-dimethoxy-4-methylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 117386726
2-methyl-1-(4-methyl-2-methylsulfanylphenyl)propan-2-amine
CID 117299551
1-(2-fluoro-3,4-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117327193
1-[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]-2-methylpropan-2-amine
CID 117355422
3-(2-amino-2-methylpropyl)-6-bromo-2-methoxyphenol
CID 117437685
6-(2-amino-2-methylpropyl)-3-fluoro-2-methoxyphenol
CID 117304251
1-(3-bromo-2-methoxyphenyl)-2-methylpropan-2-amine
CID 82623586
1-(3,4-dimethoxy-2-methylphenyl)-2-methylpropan-2-amine
CID 117320489
2-(2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-ol
CID 117358289
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine?
The IUPAC name of 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine (CID 117391912) is 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine is COc1c(CC(C)(C)N)ccc(SC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine?
The InChIKey is IYGXVDWMUXWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,14)8-9-6-7-10(17-5)12(16-4)11(9)15-3/h6-7H,8,14H2,1-5H3.
What are the key properties of 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine?
1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-methylsulfanylphenyl)-2-methylpropan-2-amine is sourced from PubChem (CID 117391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).