1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol

C14H22FNO2 — CID 114266956

IUPAC1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)CNCCCF)c1
InChIInChI=1S/C14H22FNO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-5-3-4-15/h6-8,13,16-17H,3-5,9-10H2,1-2H3
InChIKeyWIABGHNWWWZSKR-UHFFFAOYSA-N
MW255.33 g/mol
LogP1.99
Rot. Bonds8

About 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol

1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol (PubChem CID 114266956) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
PubChem CID114266956
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)CNCCCF)c1
InChIInChI=1S/C14H22FNO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-5-3-4-15/h6-8,13,16-17H,3-5,9-10H2,1-2H3
InChIKeyWIABGHNWWWZSKR-UHFFFAOYSA-N
XLogP1.99
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
CID 25421946
methyl 2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]acetate
CID 60904477
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760352
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909915
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol (CID 114266956) is 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol is Cc1cc(C)cc(OCC(O)CNCCCF)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol?
The InChIKey is WIABGHNWWWZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-5-3-4-15/h6-8,13,16-17H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol?
1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol has a molecular weight of 255.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol is sourced from PubChem (CID 114266956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).