3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol

C14H23NO2S — CID 115225219

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
SMILESCOc1ccc(CCN(C)CCCS)cc1OC
InChIInChI=1S/C14H23NO2S/c1-15(8-4-10-18)9-7-12-5-6-13(16-2)14(11-12)17-3/h5-6,11,18H,4,7-10H2,1-3H3
InChIKeyQLSDHAUBULHIHD-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.50
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol

3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol (PubChem CID 115225219) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
PubChem CID115225219
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
SMILESCOc1ccc(CCN(C)CCCS)cc1OC
InChIInChI=1S/C14H23NO2S/c1-15(8-4-10-18)9-7-12-5-6-13(16-2)14(11-12)17-3/h5-6,11,18H,4,7-10H2,1-3H3
InChIKeyQLSDHAUBULHIHD-UHFFFAOYSA-N
XLogP2.50
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
CID 115225218
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
CID 13195716
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol (CID 115225219) is 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol is COc1ccc(CCN(C)CCCS)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol?
The InChIKey is QLSDHAUBULHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-15(8-4-10-18)9-7-12-5-6-13(16-2)14(11-12)17-3/h5-6,11,18H,4,7-10H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol?
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol has a molecular weight of 269.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol is sourced from PubChem (CID 115225219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).