2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine

C16H27NO2S — CID 64609867

IUPAC2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-5-7-10-20-12-14(17-6-2)13-8-9-15(18-3)16(11-13)19-4/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyBSQRJNXRHUJOHE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.89
Rot. Bonds10

About 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine

2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine (PubChem CID 64609867) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
PubChem CID64609867
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-5-7-10-20-12-14(17-6-2)13-8-9-15(18-3)16(11-13)19-4/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyBSQRJNXRHUJOHE-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107763149
1-(3,4-dimethoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105141191
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
N-ethyl-1-(3-methoxyphenyl)-2-(3-methoxypropylsulfanyl)ethanamine
CID 64625668
N-ethyl-2-(3-methoxypropylsulfanyl)-1-naphthalen-2-ylethanamine
CID 64626467
1-(3-chloro-4-methoxyphenyl)-N-ethylpentan-1-amine
CID 43488519
1-(3,4-dimethoxyphenyl)-N-propylheptan-1-amine
CID 63414063

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine?
The IUPAC name of 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine (CID 64609867) is 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine?
The canonical SMILES for 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine is CCCCSCC(NCC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine?
The InChIKey is BSQRJNXRHUJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-7-10-20-12-14(17-6-2)13-8-9-15(18-3)16(11-13)19-4/h8-9,11,14,17H,5-7,10,12H2,1-4H3.
What are the key properties of 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine?
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine is sourced from PubChem (CID 64609867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).