1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone

C12H13N3O — CID 117003485

IUPAC1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O/c1-9(16)10-3-2-4-11(5-10)14-7-12-6-13-8-15-12/h2-6,8,14H,7H2,1H3,(H,13,15)
InChIKeyCGTAXBQUHNOXRI-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.22
Rot. Bonds4

About 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone

1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone (PubChem CID 117003485) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
PubChem CID117003485
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O/c1-9(16)10-3-2-4-11(5-10)14-7-12-6-13-8-15-12/h2-6,8,14H,7H2,1H3,(H,13,15)
InChIKeyCGTAXBQUHNOXRI-UHFFFAOYSA-N
XLogP2.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
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1-[3-(2H-tetrazol-5-ylmethylamino)phenyl]ethanone
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3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propan-1-ol
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methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
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2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
CID 91220126
1-[3-(2-methylprop-2-enylamino)phenyl]ethanone
CID 82096283
1-[3-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 84682465
N-(3-acetylphenyl)-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109191691
5-(3-acetylphenyl)-1H-pyrimidin-6-one
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N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
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1-[3-(2-fluoropropylamino)phenyl]ethanone
CID 84666212

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone?
The IUPAC name of 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone (CID 117003485) is 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone is CC(=O)c1cccc(NCc2cnc[nH]2)c1.
What is the InChIKey of 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone?
The InChIKey is CGTAXBQUHNOXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(16)10-3-2-4-11(5-10)14-7-12-6-13-8-15-12/h2-6,8,14H,7H2,1H3,(H,13,15).
What are the key properties of 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone?
1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone has a molecular weight of 215.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 117003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).