3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one

C13H17N3O2 — CID 117370641

IUPAC3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCNCC(O)c1cccc(-n2c(C)c[nH]c2=O)c1
InChIInChI=1S/C13H17N3O2/c1-9-7-15-13(18)16(9)11-5-3-4-10(6-11)12(17)8-14-2/h3-7,12,14,17H,8H2,1-2H3,(H,15,18)
InChIKeyKMCOPTJYMWLNRQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.73
Rot. Bonds4

About 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one

3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one (PubChem CID 117370641) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
PubChem CID117370641
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCNCC(O)c1cccc(-n2c(C)c[nH]c2=O)c1
InChIInChI=1S/C13H17N3O2/c1-9-7-15-13(18)16(9)11-5-3-4-10(6-11)12(17)8-14-2/h3-7,12,14,17H,8H2,1-2H3,(H,15,18)
InChIKeyKMCOPTJYMWLNRQ-UHFFFAOYSA-N
XLogP0.73
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one?
The IUPAC name of 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one (CID 117370641) is 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one is CNCC(O)c1cccc(-n2c(C)c[nH]c2=O)c1.
What is the InChIKey of 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one?
The InChIKey is KMCOPTJYMWLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-7-15-13(18)16(9)11-5-3-4-10(6-11)12(17)8-14-2/h3-7,12,14,17H,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one?
3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one is sourced from PubChem (CID 117370641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).