5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

C13H16N2 — CID 169437868

IUPAC5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
SMILES[2H]C([2H])([2H])[C@]([2H])(c1cnc[nH]1)c1cccc(C)c1C
InChIInChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1/i3D3,11D
InChIKeyCUHVIMMYOGQXCV-IUKBMHMSSA-N
MW204.31 g/mol
LogP3.18
Rot. Bonds3

About 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole (PubChem CID 169437868) has the molecular formula C13H16N2 and a molecular weight of 204.31 g/mol. Its IUPAC name is 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
PubChem CID169437868
Molecular FormulaC13H16N2
Molecular Weight204.31 g/mol
Exact Mass204.16
IUPAC Name5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
SMILES[2H]C([2H])([2H])[C@]([2H])(c1cnc[nH]1)c1cccc(C)c1C
InChIInChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1/i3D3,11D
InChIKeyCUHVIMMYOGQXCV-IUKBMHMSSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[bis(2-methylphenyl)methyl]-1H-imidazole
CID 13071795
5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethanamine
CID 172505839
3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]aniline;methoxy(methyl)phosphane
CID 176560130
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]-2-fluorophenyl]methanesulfonamide
CID 176560035
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
CID 172505577
[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587
1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
CID 176560152
N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 176559960
N-[2-[2-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methoxy]ethoxy]ethyl]methanesulfonamide
CID 172505571

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole?
The IUPAC name of 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole (CID 169437868) is 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole is [2H]C([2H])([2H])[C@]([2H])(c1cnc[nH]1)c1cccc(C)c1C.
What is the InChIKey of 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole?
The InChIKey is CUHVIMMYOGQXCV-IUKBMHMSSA-N. The full InChI is InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1/i3D3,11D.
What are the key properties of 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole?
5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole has a molecular weight of 204.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 169437868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).