methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate

C13H15N3O2 — CID 82558676

IUPACmethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)9-16-6-5-15-12(16)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3
InChIKeyILDKARUENHTOAU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate

methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate (PubChem CID 82558676) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
PubChem CID82558676
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)9-16-6-5-15-12(16)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3
InChIKeyILDKARUENHTOAU-UHFFFAOYSA-N
XLogP1.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.23
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

methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
CID 82558682
methyl 2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetate
CID 82561099
methyl 2-[2-(2-phenylethyl)imidazol-1-yl]acetate
CID 82561044
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
methyl 2-[2-(ethylaminomethyl)imidazol-1-yl]acetate
CID 62221436
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558722
3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558720
2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
CID 80700549
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
methyl 2-[2-[(2-methoxyethylamino)methyl]imidazol-1-yl]acetate
CID 66402854
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate (CID 82558676) is methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate is COC(=O)Cn1ccnc1Cc1cccc(N)c1.
What is the InChIKey of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate?
The InChIKey is ILDKARUENHTOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-13(17)9-16-6-5-15-12(16)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3.
What are the key properties of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate?
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate has a molecular weight of 245.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 82558676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).