1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

C17H25NO2 — CID 106229867

IUPAC1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1c(C)cccc1C
InChIInChI=1S/C17H25NO2/c1-5-8-15(6-2)18-11-16(19)12-20-17-13(3)9-7-10-14(17)4/h2,7,9-10,15-16,18-19H,5,8,11-12H2,1,3-4H3
InChIKeyDHMILGXVKSAJAN-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.43
Rot. Bonds8

About 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (PubChem CID 106229867) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
PubChem CID106229867
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
SMILESC#CC(CCC)NCC(O)COc1c(C)cccc1C
InChIInChI=1S/C17H25NO2/c1-5-8-15(6-2)18-11-16(19)12-20-17-13(3)9-7-10-14(17)4/h2,7,9-10,15-16,18-19H,5,8,11-12H2,1,3-4H3
InChIKeyDHMILGXVKSAJAN-UHFFFAOYSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229993
1-(4-chloro-3-methylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229700
1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229990
1-(hex-1-yn-3-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 106230173
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 3992440
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488
1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 103778824
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol
CID 103601368

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol (CID 106229867) is 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is C#CC(CCC)NCC(O)COc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
The InChIKey is DHMILGXVKSAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-8-15(6-2)18-11-16(19)12-20-17-13(3)9-7-10-14(17)4/h2,7,9-10,15-16,18-19H,5,8,11-12H2,1,3-4H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol has a molecular weight of 275.39 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol is sourced from PubChem (CID 106229867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).