1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol

C16H25F2NO2 — CID 114492193

IUPAC1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCCCNCc1cc(F)c(OCC(C)(O)C(C)C)c(F)c1
InChIInChI=1S/C16H25F2NO2/c1-5-6-19-9-12-7-13(17)15(14(18)8-12)21-10-16(4,20)11(2)3/h7-8,11,19-20H,5-6,9-10H2,1-4H3
InChIKeyMAPVHDWEZZWSOP-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.25
Rot. Bonds8

About 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol

1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 114492193) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
PubChem CID114492193
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCCCNCc1cc(F)c(OCC(C)(O)C(C)C)c(F)c1
InChIInChI=1S/C16H25F2NO2/c1-5-6-19-9-12-7-13(17)15(14(18)8-12)21-10-16(4,20)11(2)3/h7-8,11,19-20H,5-6,9-10H2,1-4H3
InChIKeyMAPVHDWEZZWSOP-UHFFFAOYSA-N
XLogP3.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.25
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-[4-(ethylaminomethyl)-2,6-difluorophenoxy]-2,3-dimethylbutan-2-ol
CID 114492190
2,3-dimethyl-1-[4-(propylaminomethyl)phenoxy]butan-2-ol
CID 114491573
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 79891359
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol (CID 114492193) is 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol is CCCNCc1cc(F)c(OCC(C)(O)C(C)C)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is MAPVHDWEZZWSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2/c1-5-6-19-9-12-7-13(17)15(14(18)8-12)21-10-16(4,20)11(2)3/h7-8,11,19-20H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol?
1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 301.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114492193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).