methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate

C13H15N3O2 — CID 171801445

IUPACmethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
SMILESCOC(=O)C(c1ccc(N)cc1)n1ccnc1C
InChIInChI=1S/C13H15N3O2/c1-9-15-7-8-16(9)12(13(17)18-2)10-3-5-11(14)6-4-10/h3-8,12H,14H2,1-2H3
InChIKeyIUVNVOPIKPIMLV-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate

methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate (PubChem CID 171801445) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
PubChem CID171801445
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
SMILESCOC(=O)C(c1ccc(N)cc1)n1ccnc1C
InChIInChI=1S/C13H15N3O2/c1-9-15-7-8-16(9)12(13(17)18-2)10-3-5-11(14)6-4-10/h3-8,12H,14H2,1-2H3
InChIKeyIUVNVOPIKPIMLV-UHFFFAOYSA-N
XLogP1.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
CID 171801216
methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate
CID 62508537
2-methyl-3-(2-methylimidazol-1-yl)butanehydrazide
CID 79404599
methyl 2-(4-aminophenyl)propanoate
CID 3016109
2-[1-[(1S)-2-methoxy-1-(3-methylphenyl)-2-oxoethyl]imidazol-2-yl]benzoic acid
CID 95719448
2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone
CID 110463028
2-(ethylamino)-3-(2-methylimidazol-1-yl)butanamide
CID 165475254
(NZ)-N-[(2R)-2-(2-methylimidazol-1-yl)-1,2-diphenylethylidene]hydroxylamine
CID 92527041
phenyl N-[4-[1-(2-methylimidazol-1-yl)ethyl]phenyl]carbamate
CID 171801207
phenyl N-[4-[(1R)-1-(2-methylimidazol-1-yl)ethyl]phenyl]carbamate
CID 171801428
[1-[1-(4-aminophenyl)ethyl]imidazol-2-yl]methanol
CID 171801080
2-(2-methylimidazol-1-yl)-N-propan-2-ylpropanamide
CID 63810179

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate (CID 171801445) is methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate is COC(=O)C(c1ccc(N)cc1)n1ccnc1C.
What is the InChIKey of methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The InChIKey is IUVNVOPIKPIMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-15-7-8-16(9)12(13(17)18-2)10-3-5-11(14)6-4-10/h3-8,12H,14H2,1-2H3.
What are the key properties of methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate has a molecular weight of 245.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate is sourced from PubChem (CID 171801445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).