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

C13H19F2NO2 — CID 79891940

IUPAC3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
SMILESCCCNCc1cc(F)c(OCCCO)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-2-4-16-9-10-7-11(14)13(12(15)8-10)18-6-3-5-17/h7-8,16-17H,2-6,9H2,1H3
InChIKeyMNOBHKFSWZHWAB-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.23
Rot. Bonds8

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

3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol (PubChem CID 79891940) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
PubChem CID79891940
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
SMILESCCCNCc1cc(F)c(OCCCO)c(F)c1
InChIInChI=1S/C13H19F2NO2/c1-2-4-16-9-10-7-11(14)13(12(15)8-10)18-6-3-5-17/h7-8,16-17H,2-6,9H2,1H3
InChIKeyMNOBHKFSWZHWAB-UHFFFAOYSA-N
XLogP2.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.23
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

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
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 79891359

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol?
The IUPAC name of 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol (CID 79891940) is 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol is CCCNCc1cc(F)c(OCCCO)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol?
The InChIKey is MNOBHKFSWZHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-2-4-16-9-10-7-11(14)13(12(15)8-10)18-6-3-5-17/h7-8,16-17H,2-6,9H2,1H3.
What are the key properties of 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol?
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol has a molecular weight of 259.30 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol is sourced from PubChem (CID 79891940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).