1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone

C14H19NO3 — CID 79600049

IUPAC1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CC(O)C2)cc1O
InChIInChI=1S/C14H19NO3/c1-9(16)13-4-3-11(7-14(13)18)15(2)8-10-5-12(17)6-10/h3-4,7,10,12,17-18H,5-6,8H2,1-2H3
InChIKeyQMWSBSQJUQNAFT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone

1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone (PubChem CID 79600049) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone
PubChem CID79600049
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CC(O)C2)cc1O
InChIInChI=1S/C14H19NO3/c1-9(16)13-4-3-11(7-14(13)18)15(2)8-10-5-12(17)6-10/h3-4,7,10,12,17-18H,5-6,8H2,1-2H3
InChIKeyQMWSBSQJUQNAFT-UHFFFAOYSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone (CID 79600049) is 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone is CC(=O)c1ccc(N(C)CC2CC(O)C2)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone?
The InChIKey is QMWSBSQJUQNAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(16)13-4-3-11(7-14(13)18)15(2)8-10-5-12(17)6-10/h3-4,7,10,12,17-18H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone?
1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone has a molecular weight of 249.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]phenyl]ethanone is sourced from PubChem (CID 79600049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).