1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol

C13H21NO2S — CID 13049074

IUPAC1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol
SMILESCOc1ccc(OCCNCC(C)(C)S)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,17)10-14-8-9-16-12-6-4-11(15-3)5-7-12/h4-7,14,17H,8-10H2,1-3H3
InChIKeyDCBQSTPNTRMVRM-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol

1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol (PubChem CID 13049074) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol
PubChem CID13049074
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol
SMILESCOc1ccc(OCCNCC(C)(C)S)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,17)10-14-8-9-16-12-6-4-11(15-3)5-7-12/h4-7,14,17H,8-10H2,1-3H3
InChIKeyDCBQSTPNTRMVRM-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpentan-1-amine
CID 106141180
2,2,3,3-tetrafluoro-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
CID 106292101
2,2-difluoro-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-ol
CID 106176853
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313
2-(4-tert-butylphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39454639
N-[2-(4-methoxyphenoxy)ethyl]-3-methylpentan-3-amine
CID 113253720
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60686611
3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
CID 114503775
N-[2-(4-methoxyphenoxy)ethyl]-3-methylbut-2-en-1-amine
CID 103604210
4-(4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79361726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol (CID 13049074) is 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol is COc1ccc(OCCNCC(C)(C)S)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol?
The InChIKey is DCBQSTPNTRMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,17)10-14-8-9-16-12-6-4-11(15-3)5-7-12/h4-7,14,17H,8-10H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol?
1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol has a molecular weight of 255.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethylamino]-2-methylpropane-2-thiol is sourced from PubChem (CID 13049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).