1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone

C15H23NO3 — CID 115665999

IUPAC1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN(C)CCC(C)O
InChIInChI=1S/C15H23NO3/c1-12(17)8-9-16(3)10-11-19-15-7-5-4-6-14(15)13(2)18/h4-7,12,17H,8-11H2,1-3H3
InChIKeyKPGGIKKBVAEGJD-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.97
Rot. Bonds8

About 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone

1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone (PubChem CID 115665999) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone
PubChem CID115665999
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCN(C)CCC(C)O
InChIInChI=1S/C15H23NO3/c1-12(17)8-9-16(3)10-11-19-15-7-5-4-6-14(15)13(2)18/h4-7,12,17H,8-11H2,1-3H3
InChIKeyKPGGIKKBVAEGJD-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54879002
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CID 112812852
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CID 60966894
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone (CID 115665999) is 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCN(C)CCC(C)O.
What is the InChIKey of 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone?
The InChIKey is KPGGIKKBVAEGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(17)8-9-16(3)10-11-19-15-7-5-4-6-14(15)13(2)18/h4-7,12,17H,8-11H2,1-3H3.
What are the key properties of 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone?
1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone has a molecular weight of 265.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-hydroxybutyl(methyl)amino]ethoxy]phenyl]ethanone is sourced from PubChem (CID 115665999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).