1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol

C16H27NO3 — CID 60969294

IUPAC1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
SMILESCOCCCCNCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H27NO3/c1-13-7-6-8-14(2)16(13)20-12-15(18)11-17-9-4-5-10-19-3/h6-8,15,17-18H,4-5,9-12H2,1-3H3
InChIKeyCWQYJAVRFWXIQR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.06
Rot. Bonds10

About 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol (PubChem CID 60969294) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
PubChem CID60969294
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
SMILESCOCCCCNCC(O)COc1c(C)cccc1C
InChIInChI=1S/C16H27NO3/c1-13-7-6-8-14(2)16(13)20-12-15(18)11-17-9-4-5-10-19-3/h6-8,15,17-18H,4-5,9-12H2,1-3H3
InChIKeyCWQYJAVRFWXIQR-UHFFFAOYSA-N
XLogP2.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.06
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-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
1-(2,6-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211488
1-(2,6-dimethylphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63967301
1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106547035
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 63296307
1-ethoxy-3-(4-methoxybutylamino)propan-2-ol
CID 63933667
1-(2,6-dimethylphenoxy)-3-[(1-methylcyclobutyl)methylamino]propan-2-ol
CID 106813078

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol (CID 60969294) is 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol is COCCCCNCC(O)COc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol?
The InChIKey is CWQYJAVRFWXIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13-7-6-8-14(2)16(13)20-12-15(18)11-17-9-4-5-10-19-3/h6-8,15,17-18H,4-5,9-12H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol is sourced from PubChem (CID 60969294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).