1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine

C16H27NO2S — CID 107763776

IUPAC1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
SMILESCCC(C)CSCC(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-6-12(2)10-20-11-14(17-3)13-7-8-15(18-4)16(9-13)19-5/h7-9,12,14,17H,6,10-11H2,1-5H3
InChIKeyCDBAEUPXQFNMJN-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.74
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine

1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine (PubChem CID 107763776) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
PubChem CID107763776
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
SMILESCCC(C)CSCC(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-6-12(2)10-20-11-14(17-3)13-7-8-15(18-4)16(9-13)19-5/h7-9,12,14,17H,6,10-11H2,1-5H3
InChIKeyCDBAEUPXQFNMJN-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
1-(4-tert-butylphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
CID 107763794
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649527
1-(3,4-dimethoxyphenyl)-N-(1-ethylsulfanylpropan-2-yl)propan-1-amine
CID 115725643
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
CID 79697204
1-(3,4-dimethoxyphenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105141261
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604559
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-(3,4-dimethoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949261
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
2-methoxy-5-[1-(methylamino)propyl]phenol
CID 83830986

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine (CID 107763776) is 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine is CCC(C)CSCC(NC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine?
The InChIKey is CDBAEUPXQFNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-12(2)10-20-11-14(17-3)13-7-8-15(18-4)16(9-13)19-5/h7-9,12,14,17H,6,10-11H2,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine?
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine is sourced from PubChem (CID 107763776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).