1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid

C16H19N3O10 — CID 46735935

IUPAC1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid
SMILESNc1ccc(OCC(O)Cn2ccnc2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C12H15N3O2.2C2H2O4/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15;2*3-1(4)2(5)6/h1-6,9,11,16H,7-8,13H2;2*(H,3,4)(H,5,6)
InChIKeyVCEOBQUQCLHZJF-UHFFFAOYSA-N
MW413.34 g/mol
LogP-0.78
Rot. Bonds5

About 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid

1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid (PubChem CID 46735935) has the molecular formula C16H19N3O10 and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid
PubChem CID46735935
Molecular FormulaC16H19N3O10
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Name1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid
SMILESNc1ccc(OCC(O)Cn2ccnc2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C12H15N3O2.2C2H2O4/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15;2*3-1(4)2(5)6/h1-6,9,11,16H,7-8,13H2;2*(H,3,4)(H,5,6)
InChIKeyVCEOBQUQCLHZJF-UHFFFAOYSA-N
XLogP-0.78
TPSA222.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol
CID 7449350
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247
N-[4-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]phenyl]acetamide
CID 1095842
methyl 4-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
CID 47130684
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
1-imidazol-1-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 168513831
(2R)-1-imidazol-1-yl-3-pyridin-3-yloxypropan-2-ol
CID 58930396
1-[4-(furan-2-yl)phenoxy]-3-imidazol-1-ylpropan-2-ol
CID 168526584
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
5-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]furan-2-carbaldehyde
CID 169333930
N-[2-(4-aminophenoxy)ethyl]-3-imidazol-1-ylpropanamide
CID 63237758
1-imidazol-1-yl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 54162166

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The IUPAC name of 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid (CID 46735935) is 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid.
What is the SMILES notation for 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The canonical SMILES for 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid is Nc1ccc(OCC(O)Cn2ccnc2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The InChIKey is VCEOBQUQCLHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.2C2H2O4/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15;2*3-1(4)2(5)6/h1-6,9,11,16H,7-8,13H2;2*(H,3,4)(H,5,6).
What are the key properties of 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid has a molecular weight of 413.34 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid is sourced from PubChem (CID 46735935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).