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

C14H22ClNO3 — CID 60633816

IUPAC1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
SMILESCOCCCNCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO3/c1-11-8-13(4-5-14(11)15)19-10-12(17)9-16-6-3-7-18-2/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyUJVWBHJSECUJID-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.01
Rot. Bonds9

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

1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol (PubChem CID 60633816) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
PubChem CID60633816
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
SMILESCOCCCNCC(O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H22ClNO3/c1-11-8-13(4-5-14(11)15)19-10-12(17)9-16-6-3-7-18-2/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyUJVWBHJSECUJID-UHFFFAOYSA-N
XLogP2.01
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.01
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

(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-(3-methylsulfanylpropylamino)propan-2-ol
CID 63966916
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
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-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
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
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol (CID 60633816) is 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol is COCCCNCC(O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol?
The InChIKey is UJVWBHJSECUJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-11-8-13(4-5-14(11)15)19-10-12(17)9-16-6-3-7-18-2/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-methoxypropylamino)propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol has a molecular weight of 287.79 g/mol, XLogP of 2.01, 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-methoxypropylamino)propan-2-ol is sourced from PubChem (CID 60633816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).