1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

C14H22ClNO2S — CID 63966916

IUPAC1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO2S/c1-11-8-13(4-5-14(11)15)18-10-12(17)9-16-6-3-7-19-2/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyQGYPZFNCNDXKIR-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.73
Rot. Bonds9

About 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (PubChem CID 63966916) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
PubChem CID63966916
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
SMILESCSCCCNCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO2S/c1-11-8-13(4-5-14(11)15)18-10-12(17)9-16-6-3-7-19-2/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyQGYPZFNCNDXKIR-UHFFFAOYSA-N
XLogP2.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62639947
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63967113
1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106399572
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
1-(4-chloro-3-methylphenoxy)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 62523170

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol (CID 63966916) is 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is CSCCCNCC(O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
The InChIKey is QGYPZFNCNDXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11-8-13(4-5-14(11)15)18-10-12(17)9-16-6-3-7-19-2/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol has a molecular weight of 303.86 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol is sourced from PubChem (CID 63966916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).