1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine

C17H29NO2S — CID 107763149

IUPAC1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine
SMILESCCCCCSCC(NCC)c1ccc(OC)cc1OC
InChIInChI=1S/C17H29NO2S/c1-5-7-8-11-21-13-16(18-6-2)15-10-9-14(19-3)12-17(15)20-4/h9-10,12,16,18H,5-8,11,13H2,1-4H3
InChIKeyAJQFJQJGXKGAGH-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.28
Rot. Bonds11

About 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine

1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine (PubChem CID 107763149) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine
PubChem CID107763149
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine
SMILESCCCCCSCC(NCC)c1ccc(OC)cc1OC
InChIInChI=1S/C17H29NO2S/c1-5-7-8-11-21-13-16(18-6-2)15-10-9-14(19-3)12-17(15)20-4/h9-10,12,16,18H,5-8,11,13H2,1-4H3
InChIKeyAJQFJQJGXKGAGH-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.28
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

1-(2,4-dimethoxyphenyl)-N-ethyl-2-propylsulfanylethanamine
CID 64615524
N-[1-(2-methoxyphenyl)-2-pentylsulfanylethyl]propan-1-amine
CID 107763020
2-cyclopentylsulfanyl-1-(2,4-dimethoxyphenyl)-N-ethylethanamine
CID 64628618
1-(2,4-dimethoxyphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 55112186
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-(2,4-dimethoxyphenyl)-N-methylheptan-1-amine
CID 114752343
2-butylsulfanyl-1-(2-ethoxyphenyl)-N-ethylethanamine
CID 64612320
1-(2,4-dimethoxyphenyl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 115346589
1-(2,4-dimethoxyphenyl)-N-ethyl-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106927222
N-ethyl-1-(4-methoxy-2-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 65318131
(1S)-1-(2,4-dimethoxyphenyl)-N-propylpropan-1-amine
CID 93079729
1-(2,4-dimethoxyphenyl)-2-ethoxy-N-ethylbutan-1-amine
CID 116717031

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine (CID 107763149) is 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine is CCCCCSCC(NCC)c1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine?
The InChIKey is AJQFJQJGXKGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-7-8-11-21-13-16(18-6-2)15-10-9-14(19-3)12-17(15)20-4/h9-10,12,16,18H,5-8,11,13H2,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine?
1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine has a molecular weight of 311.49 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-ethyl-2-pentylsulfanylethanamine is sourced from PubChem (CID 107763149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).