2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol

C13H17N3O2 — CID 61325507

IUPAC2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol
SMILESCC(NCCn1ccnc1)c1cc(O)ccc1O
InChIInChI=1S/C13H17N3O2/c1-10(12-8-11(17)2-3-13(12)18)15-5-7-16-6-4-14-9-16/h2-4,6,8-10,15,17-18H,5,7H2,1H3
InChIKeyHANPDROMTLOCJQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.65
Rot. Bonds5

About 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol

2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol (PubChem CID 61325507) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol
PubChem CID61325507
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol
SMILESCC(NCCn1ccnc1)c1cc(O)ccc1O
InChIInChI=1S/C13H17N3O2/c1-10(12-8-11(17)2-3-13(12)18)15-5-7-16-6-4-14-9-16/h2-4,6,8-10,15,17-18H,5,7H2,1H3
InChIKeyHANPDROMTLOCJQ-UHFFFAOYSA-N
XLogP1.65
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2-imidazol-1-ylethyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 61326129
1-(2,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61326541
2-[1-(2-imidazol-1-ylethylamino)ethyl]naphthalen-1-ol
CID 61326336
2-[1-(2-morpholin-4-ylethylamino)ethyl]benzene-1,4-diol
CID 43195502
1-(3,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61324694
1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 60694556
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 43749681
2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
CID 114183605
1-(3-bromophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323866
N-(2-imidazol-1-ylethyl)-1-(1,3-thiazol-4-yl)ethanamine
CID 115878869
1-(5-bromothiophen-2-yl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323680
2-[1-[2-(1-methylpiperidin-4-yl)ethylamino]ethyl]benzene-1,4-diol
CID 114515122

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol (CID 61325507) is 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol is CC(NCCn1ccnc1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol?
The InChIKey is HANPDROMTLOCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(12-8-11(17)2-3-13(12)18)15-5-7-16-6-4-14-9-16/h2-4,6,8-10,15,17-18H,5,7H2,1H3.
What are the key properties of 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol?
2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol has a molecular weight of 247.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 61325507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).