N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine

C15H25NO2S — CID 115721915

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(OC)c(C(C)NC(C)CCSC)c1
InChIInChI=1S/C15H25NO2S/c1-11(8-9-19-5)16-12(2)14-10-13(17-3)6-7-15(14)18-4/h6-7,10-12,16H,8-9H2,1-5H3
InChIKeyCMFMJYARNQOAEM-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.50
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115721915) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
PubChem CID115721915
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccc(OC)c(C(C)NC(C)CCSC)c1
InChIInChI=1S/C15H25NO2S/c1-11(8-9-19-5)16-12(2)14-10-13(17-3)6-7-15(14)18-4/h6-7,10-12,16H,8-9H2,1-5H3
InChIKeyCMFMJYARNQOAEM-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721691
N-[1-(2,5-dimethoxyphenyl)ethyl]pentan-2-amine
CID 43191466
2-N-[1-(2,5-dimethoxyphenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944858
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 115889887
(2R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1-methylsulfanylpropan-2-amine
CID 97322629
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
4-ethylsulfanyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butan-2-amine
CID 115725477
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
(2S,3R)-3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-methylbutan-1-ol
CID 97232591
1-(2,5-dimethoxyphenyl)-N-ethoxyethanamine
CID 82709740
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43728698
1-cyclopentyl-N-[1-(2,5-dimethoxyphenyl)ethyl]ethanamine
CID 62632992

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine (CID 115721915) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine is COc1ccc(OC)c(C(C)NC(C)CCSC)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is CMFMJYARNQOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-11(8-9-19-5)16-12(2)14-10-13(17-3)6-7-15(14)18-4/h6-7,10-12,16H,8-9H2,1-5H3.
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 283.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115721915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).