1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol

C14H18ClN3O3 — CID 106399572

IUPAC1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
SMILESCc1cc(OCC(O)CNCCc2ncno2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-10-6-12(2-3-13(10)15)20-8-11(19)7-16-5-4-14-17-9-18-21-14/h2-3,6,9,11,16,19H,4-5,7-8H2,1H3
InChIKeyWXGQBIVNBXXCDK-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.60
Rot. Bonds8

About 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol (PubChem CID 106399572) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
PubChem CID106399572
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
SMILESCc1cc(OCC(O)CNCCc2ncno2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-10-6-12(2-3-13(10)15)20-8-11(19)7-16-5-4-14-17-9-18-21-14/h2-3,6,9,11,16,19H,4-5,7-8H2,1H3
InChIKeyWXGQBIVNBXXCDK-UHFFFAOYSA-N
XLogP1.60
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
(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-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
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-(2-methylpropoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 114183958
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-[(4-chlorophenyl)methoxy]-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106400203
(2S)-1-(4-chloro-3-methylphenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 41300610

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol (CID 106399572) is 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol is Cc1cc(OCC(O)CNCCc2ncno2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol?
The InChIKey is WXGQBIVNBXXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-10-6-12(2-3-13(10)15)20-8-11(19)7-16-5-4-14-17-9-18-21-14/h2-3,6,9,11,16,19H,4-5,7-8H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol has a molecular weight of 311.77 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 106399572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).