1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine

C13H20ClNOS — CID 79697204

IUPAC1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H20ClNOS/c1-4-7-17-9-12(15-2)10-5-6-11(14)13(8-10)16-3/h5-6,8,12,15H,4,7,9H2,1-3H3
InChIKeyQJDWMYYDVBCVRX-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.75
Rot. Bonds7

About 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine

1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine (PubChem CID 79697204) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
PubChem CID79697204
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H20ClNOS/c1-4-7-17-9-12(15-2)10-5-6-11(14)13(8-10)16-3/h5-6,8,12,15H,4,7,9H2,1-3H3
InChIKeyQJDWMYYDVBCVRX-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-N-methylpentan-1-amine
CID 79697774
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)sulfanyl-N-methylethanamine
CID 79700594
1-(4-chloro-3-methoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 79700129
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
CID 107763776
N-[1-(4-chloro-3-methoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 79698032
1-(2,5-dichlorophenyl)-N-methyl-2-propylsulfanylethanamine
CID 65129380
1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43480902
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-pyridin-4-ylethanamine
CID 79697191
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
CID 116661458
N-methyl-1-(4-propan-2-yloxyphenyl)-2-propylsulfanylethanamine
CID 64615512

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine (CID 79697204) is 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine?
The InChIKey is QJDWMYYDVBCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-4-7-17-9-12(15-2)10-5-6-11(14)13(8-10)16-3/h5-6,8,12,15H,4,7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine?
1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine has a molecular weight of 273.83 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 79697204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).