2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate

C14H17N3O2 — CID 114531090

IUPAC2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2nccn2C)c1
InChIInChI=1S/C14H17N3O2/c1-10-7-11(9-12(15)8-10)14(18)19-6-3-13-16-4-5-17(13)2/h4-5,7-9H,3,6,15H2,1-2H3
InChIKeyAAEKQWJQWXPWSH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate

2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate (PubChem CID 114531090) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate
PubChem CID114531090
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2nccn2C)c1
InChIInChI=1S/C14H17N3O2/c1-10-7-11(9-12(15)8-10)14(18)19-6-3-13-16-4-5-17(13)2/h4-5,7-9H,3,6,15H2,1-2H3
InChIKeyAAEKQWJQWXPWSH-UHFFFAOYSA-N
XLogP1.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
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

2-(1-methylimidazol-2-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114531057
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
2-(1-methylimidazol-2-yl)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114531067
2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
CID 114531084
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
4,4-dimethylpentyl 3-amino-5-methylbenzoate
CID 114210100
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
2-(1-methylimidazol-2-yl)ethyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 114531068
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
2-[2-(1-methylimidazol-2-yl)ethoxy]ethanol
CID 90045312
N'-hydroxy-3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenecarboximidamide
CID 114528109

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate?
The IUPAC name of 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate (CID 114531090) is 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate?
The canonical SMILES for 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCCc2nccn2C)c1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate?
The InChIKey is AAEKQWJQWXPWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-7-11(9-12(15)8-10)14(18)19-6-3-13-16-4-5-17(13)2/h4-5,7-9H,3,6,15H2,1-2H3.
What are the key properties of 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate?
2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate has a molecular weight of 259.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate is sourced from PubChem (CID 114531090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).