1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine

C13H21NO2S — CID 140675793

IUPAC1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine
SMILESCOc1cc(SC(C)C)c(OC)c(C(C)N)c1
InChIInChI=1S/C13H21NO2S/c1-8(2)17-12-7-10(15-4)6-11(9(3)14)13(12)16-5/h6-9H,14H2,1-5H3
InChIKeyFCOTVQZQFOMHJZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.22
Rot. Bonds5

About 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine

1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine (PubChem CID 140675793) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine
PubChem CID140675793
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine
SMILESCOc1cc(SC(C)C)c(OC)c(C(C)N)c1
InChIInChI=1S/C13H21NO2S/c1-8(2)17-12-7-10(15-4)6-11(9(3)14)13(12)16-5/h6-9H,14H2,1-5H3
InChIKeyFCOTVQZQFOMHJZ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-3-propan-2-ylaniline
CID 84666265
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
3-(1-aminoethyl)-2-methoxy-5-methylaniline
CID 82630793
1-(7-methoxynaphthalen-1-yl)ethanamine
CID 20542005
1-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]ethanamine
CID 84681000
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
1-(3-chloro-5-fluoro-2,4-dimethoxyphenyl)ethanamine
CID 84796637
1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethanamine
CID 117343739
(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine
CID 114268547
1-[2-(3,5-dimethoxyphenoxy)phenyl]ethanamine
CID 43589925
1-(2-bromo-4-methoxyphenyl)ethanamine;hydrochloride
CID 122360281

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine (CID 140675793) is 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine is COc1cc(SC(C)C)c(OC)c(C(C)N)c1.
What is the InChIKey of 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine?
The InChIKey is FCOTVQZQFOMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-8(2)17-12-7-10(15-4)6-11(9(3)14)13(12)16-5/h6-9H,14H2,1-5H3.
What are the key properties of 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine?
1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine has a molecular weight of 255.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-3-propan-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 140675793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).