4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine

C16H27NO3S — CID 115660533

IUPAC4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C16H27NO3S/c1-6-21-8-7-12(2)17-11-13-9-15(19-4)16(20-5)10-14(13)18-3/h9-10,12,17H,6-8,11H2,1-5H3
InChIKeyYIWGHIRKBKSBJE-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.33
Rot. Bonds10

About 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine (PubChem CID 115660533) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
PubChem CID115660533
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C16H27NO3S/c1-6-21-8-7-12(2)17-11-13-9-15(19-4)16(20-5)10-14(13)18-3/h9-10,12,17H,6-8,11H2,1-5H3
InChIKeyYIWGHIRKBKSBJE-UHFFFAOYSA-N
XLogP3.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methyl]hexan-2-amine
CID 62198160
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
CID 115660415
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
CID 115623175
4-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103701021
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 54855338
4-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 115907731

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine (CID 115660533) is 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine is CCSCCC(C)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The InChIKey is YIWGHIRKBKSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-6-21-8-7-12(2)17-11-13-9-15(19-4)16(20-5)10-14(13)18-3/h9-10,12,17H,6-8,11H2,1-5H3.
What are the key properties of 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 115660533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).