2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol

C13H21NO2S — CID 145473634

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol
SMILESCOc1ccc(CCNC(C)(C)S)cc1OC
InChIInChI=1S/C13H21NO2S/c1-13(2,17)14-8-7-10-5-6-11(15-3)12(9-10)16-4/h5-6,9,14,17H,7-8H2,1-4H3
InChIKeyCOISPBWJJKNULZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol

2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol (PubChem CID 145473634) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol
PubChem CID145473634
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol
SMILESCOc1ccc(CCNC(C)(C)S)cc1OC
InChIInChI=1S/C13H21NO2S/c1-13(2,17)14-8-7-10-5-6-11(15-3)12(9-10)16-4/h5-6,9,14,17H,7-8H2,1-4H3
InChIKeyCOISPBWJJKNULZ-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol (CID 145473634) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol is COc1ccc(CCNC(C)(C)S)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol?
The InChIKey is COISPBWJJKNULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,17)14-8-7-10-5-6-11(15-3)12(9-10)16-4/h5-6,9,14,17H,7-8H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol?
2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol has a molecular weight of 255.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol is sourced from PubChem (CID 145473634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).