(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol

C13H20ClNO3 — CID 39372938

IUPAC(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNC[C@H](O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H20ClNO3/c1-10-7-12(3-4-13(10)14)18-9-11(16)8-15-5-6-17-2/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyZTKNADBJTXEMFN-NSHDSACASA-N
MW273.76 g/mol
LogP1.62
Rot. Bonds8

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

(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 39372938) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
PubChem CID39372938
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNC[C@H](O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H20ClNO3/c1-10-7-12(3-4-13(10)14)18-9-11(16)8-15-5-6-17-2/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyZTKNADBJTXEMFN-NSHDSACASA-N
XLogP1.62
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.62
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

1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
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-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106399572
1-(3,5-difluorophenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 113317787
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 (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol (CID 39372938) is (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol is COCCNC[C@H](O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is ZTKNADBJTXEMFN-NSHDSACASA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-10-7-12(3-4-13(10)14)18-9-11(16)8-15-5-6-17-2/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol?
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 273.76 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 39372938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).