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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Related Compounds

3-amino-2-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
CID 117407035
1-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2-methylpyrazolidin-3-one
CID 117376612
3-(3-fluorophenyl)-4-methyl-1H-imidazol-2-one
CID 81446269
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
2-(methylamino)-1-(3-nitrosophenyl)ethanol
CID 143634279
3-(3-methylphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82472009
3-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-phenylbutanamide
CID 86866382
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-2-(methylamino)ethanol
CID 83971882
N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 68644459
3-[4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-1,4-dimethylimidazol-2-one
CID 117407626

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).