3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate

C14H17N3O3 — CID 61493245

IUPAC3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
SMILESNc1cccc(OCC(=O)OCCCn2ccnc2)c1
InChIInChI=1S/C14H17N3O3/c15-12-3-1-4-13(9-12)20-10-14(18)19-8-2-6-17-7-5-16-11-17/h1,3-5,7,9,11H,2,6,8,10,15H2
InChIKeyDKCHDFSGNNECDM-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.48
Rot. Bonds7

About 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate

3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate (PubChem CID 61493245) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
PubChem CID61493245
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
SMILESNc1cccc(OCC(=O)OCCCn2ccnc2)c1
InChIInChI=1S/C14H17N3O3/c15-12-3-1-4-13(9-12)20-10-14(18)19-8-2-6-17-7-5-16-11-17/h1,3-5,7,9,11H,2,6,8,10,15H2
InChIKeyDKCHDFSGNNECDM-UHFFFAOYSA-N
XLogP1.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
6-hydroxyhexyl 2-(3-aminophenoxy)acetate
CID 107706148
2-hydroxyethyl 2-(3-aminophenoxy)acetate
CID 61320594
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
CID 54979087
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
CID 14327319

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate?
The IUPAC name of 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate (CID 61493245) is 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate?
The canonical SMILES for 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate is Nc1cccc(OCC(=O)OCCCn2ccnc2)c1.
What is the InChIKey of 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate?
The InChIKey is DKCHDFSGNNECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-12-3-1-4-13(9-12)20-10-14(18)19-8-2-6-17-7-5-16-11-17/h1,3-5,7,9,11H,2,6,8,10,15H2.
What are the key properties of 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate?
3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate has a molecular weight of 275.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate is sourced from PubChem (CID 61493245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).