methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate

C14H17N3O3 — CID 61493916

IUPACmethyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCCn2ccnc2C)c1
InChIInChI=1S/C14H17N3O3/c1-10-16-5-6-17(10)7-8-20-13-9-11(14(18)19-2)3-4-12(13)15/h3-6,9H,7-8,15H2,1-2H3
InChIKeyIKWHVQKDWMWQIS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate

methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate (PubChem CID 61493916) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
PubChem CID61493916
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCCn2ccnc2C)c1
InChIInChI=1S/C14H17N3O3/c1-10-16-5-6-17(10)7-8-20-13-9-11(14(18)19-2)3-4-12(13)15/h3-6,9H,7-8,15H2,1-2H3
InChIKeyIKWHVQKDWMWQIS-UHFFFAOYSA-N
XLogP1.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
methyl 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoate
CID 82899166
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741
2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
CID 171987057
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate (CID 61493916) is methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate is COC(=O)c1ccc(N)c(OCCn2ccnc2C)c1.
What is the InChIKey of methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate?
The InChIKey is IKWHVQKDWMWQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-16-5-6-17(10)7-8-20-13-9-11(14(18)19-2)3-4-12(13)15/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate?
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 61493916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).