1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

C15H22FNO2 — CID 43793015

IUPAC1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCCC(C)N(CC)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C15H22FNO2/c1-5-10(3)17(6-2)9-12-7-13(16)8-14(11(4)18)15(12)19/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyMSLLEPFGTAIJMS-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.35
Rot. Bonds6

About 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (PubChem CID 43793015) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
PubChem CID43793015
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCCC(C)N(CC)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C15H22FNO2/c1-5-10(3)17(6-2)9-12-7-13(16)8-14(11(4)18)15(12)19/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyMSLLEPFGTAIJMS-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (CID 43793015) is 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is CCC(C)N(CC)Cc1cc(F)cc(C(C)=O)c1O.
What is the InChIKey of 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The InChIKey is MSLLEPFGTAIJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-5-10(3)17(6-2)9-12-7-13(16)8-14(11(4)18)15(12)19/h7-8,10,19H,5-6,9H2,1-4H3.
What are the key properties of 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone has a molecular weight of 267.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 43793015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).