3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol

C15H20FNO3 — CID 111824890

IUPAC3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1cc2cc(F)ccc2o1
InChIInChI=1S/C15H20FNO3/c1-15(5-6-18,10-19-2)17-9-13-8-11-7-12(16)3-4-14(11)20-13/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3
InChIKeyKWOIWAPNESRBJH-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.45
Rot. Bonds7

About 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol

3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 111824890) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID111824890
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOCC(C)(CCO)NCc1cc2cc(F)ccc2o1
InChIInChI=1S/C15H20FNO3/c1-15(5-6-18,10-19-2)17-9-13-8-11-7-12(16)3-4-14(11)20-13/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3
InChIKeyKWOIWAPNESRBJH-UHFFFAOYSA-N
XLogP2.45
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438994
2-[3-[(5-fluoro-1-benzofuran-2-yl)methylamino]propoxy]ethanol
CID 110019175
4-methoxy-3-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylamino]butan-1-ol
CID 111860090
3-[(2,4-dimethylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 111824927
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967704
4-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002940
N-tert-butyl-3-(5-fluoro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 114733542
1-(4-fluoro-2-methylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967721
[1-[[(5-fluoro-1-benzofuran-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 111579350
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
4-methoxy-3-methyl-3-[(3-phenylphenyl)methylamino]butan-1-ol
CID 111825010
1-(dimethylamino)-3-[(5-fluoro-1-benzofuran-2-yl)methylamino]propan-2-ol
CID 111579203

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol (CID 111824890) is 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol is COCC(C)(CCO)NCc1cc2cc(F)ccc2o1.
What is the InChIKey of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is KWOIWAPNESRBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(5-6-18,10-19-2)17-9-13-8-11-7-12(16)3-4-14(11)20-13/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol?
3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 281.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1-benzofuran-2-yl)methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 111824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).