3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol

C17H28FNO2 — CID 114492396

IUPAC3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
SMILESCCCNC(C)c1ccc(OCC(O)(CC)CC)c(F)c1
InChIInChI=1S/C17H28FNO2/c1-5-10-19-13(4)14-8-9-16(15(18)11-14)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3
InChIKeyZWICGDLEXNXLMH-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.82
Rot. Bonds9

About 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol

3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol (PubChem CID 114492396) has the molecular formula C17H28FNO2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
PubChem CID114492396
Molecular FormulaC17H28FNO2
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC Name3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
SMILESCCCNC(C)c1ccc(OCC(O)(CC)CC)c(F)c1
InChIInChI=1S/C17H28FNO2/c1-5-10-19-13(4)14-8-9-16(15(18)11-14)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3
InChIKeyZWICGDLEXNXLMH-UHFFFAOYSA-N
XLogP3.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylbutan-2-ol
CID 114492395
3-[[4-fluoro-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114492212
N-[1-[3-fluoro-4-(2-propoxyethoxy)phenyl]ethyl]propan-1-amine
CID 63685288
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
N-[1-[3-fluoro-4-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285404
N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
2-fluoro-4-[(1R)-1-(propylamino)ethyl]phenol
CID 29080220
N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 28702275
N-[1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propan-1-amine
CID 43279496
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285920

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol (CID 114492396) is 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol is CCCNC(C)c1ccc(OCC(O)(CC)CC)c(F)c1.
What is the InChIKey of 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The InChIKey is ZWICGDLEXNXLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO2/c1-5-10-19-13(4)14-8-9-16(15(18)11-14)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3.
What are the key properties of 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol has a molecular weight of 297.41 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114492396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).