4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid

C14H17N3O3 — CID 103251727

IUPAC4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
SMILESCn1ccnc1CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-17-8-6-16-13(17)10-15-7-9-20-12-4-2-11(3-5-12)14(18)19/h2-6,8,15H,7,9-10H2,1H3,(H,18,19)
InChIKeyOEBPDXCQGCFQHH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds7

About 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid

4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103251727) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
PubChem CID103251727
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
SMILESCn1ccnc1CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-17-8-6-16-13(17)10-15-7-9-20-12-4-2-11(3-5-12)14(18)19/h2-6,8,15H,7,9-10H2,1H3,(H,18,19)
InChIKeyOEBPDXCQGCFQHH-UHFFFAOYSA-N
XLogP1.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 60697211
N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77029114
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103251260
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
N-[(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 63295550
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
4-[2-(furan-3-ylmethylamino)ethoxy]benzoic acid
CID 103267862
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
CID 65287582
4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid
CID 103259736
4-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244391
2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid (CID 103251727) is 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid is Cn1ccnc1CNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is OEBPDXCQGCFQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-8-6-16-13(17)10-15-7-9-20-12-4-2-11(3-5-12)14(18)19/h2-6,8,15H,7,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid?
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103251727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).