[(1-methylimidazol-2-yl)-phenylmethyl] acetate

C13H14N2O2 — CID 20614420

IUPAC[(1-methylimidazol-2-yl)-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1nccn1C
InChIInChI=1S/C13H14N2O2/c1-10(16)17-12(11-6-4-3-5-7-11)13-14-8-9-15(13)2/h3-9,12H,1-2H3
InChIKeyDHIJXNAHVFEETM-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.07
Rot. Bonds3

About [(1-methylimidazol-2-yl)-phenylmethyl] acetate

[(1-methylimidazol-2-yl)-phenylmethyl] acetate (PubChem CID 20614420) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is [(1-methylimidazol-2-yl)-phenylmethyl] acetate.

Molecular Properties

Compound Name[(1-methylimidazol-2-yl)-phenylmethyl] acetate
PubChem CID20614420
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name[(1-methylimidazol-2-yl)-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1nccn1C
InChIInChI=1S/C13H14N2O2/c1-10(16)17-12(11-6-4-3-5-7-11)13-14-8-9-15(13)2/h3-9,12H,1-2H3
InChIKeyDHIJXNAHVFEETM-UHFFFAOYSA-N
XLogP2.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[diphenylphosphanyl-(1-methylimidazol-2-yl)methyl] acetate
CID 100939715
methyl (E)-3-[(1-methylimidazol-2-yl)-phenylmethoxy]prop-2-enoate
CID 46193535
triethyl-[(1-methylimidazol-2-yl)-phenylmethoxy]silane
CID 102165928
S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate
CID 139191053
1-methyl-2-(1-phenylpropyl)imidazole
CID 67056293
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
2-methylpropyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 110429248
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020

Frequently Asked Questions

What is the IUPAC name of [(1-methylimidazol-2-yl)-phenylmethyl] acetate?
The IUPAC name of [(1-methylimidazol-2-yl)-phenylmethyl] acetate (CID 20614420) is [(1-methylimidazol-2-yl)-phenylmethyl] acetate.
What is the SMILES notation for [(1-methylimidazol-2-yl)-phenylmethyl] acetate?
The canonical SMILES for [(1-methylimidazol-2-yl)-phenylmethyl] acetate is CC(=O)OC(c1ccccc1)c1nccn1C.
What is the InChIKey of [(1-methylimidazol-2-yl)-phenylmethyl] acetate?
The InChIKey is DHIJXNAHVFEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(16)17-12(11-6-4-3-5-7-11)13-14-8-9-15(13)2/h3-9,12H,1-2H3.
What are the key properties of [(1-methylimidazol-2-yl)-phenylmethyl] acetate?
[(1-methylimidazol-2-yl)-phenylmethyl] acetate has a molecular weight of 230.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylimidazol-2-yl)-phenylmethyl] acetate is sourced from PubChem (CID 20614420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).