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

C12H15N3O2 — CID 60664482

IUPAC4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCCn2ccnc2)cc1O
InChIInChI=1S/C12H15N3O2/c16-11-2-1-10(7-12(11)17)8-13-3-5-15-6-4-14-9-15/h1-2,4,6-7,9,13,16-17H,3,5,8H2
InChIKeyOAWQJCCFPUZEHB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.08
Rot. Bonds5

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

4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol (PubChem CID 60664482) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
PubChem CID60664482
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCCn2ccnc2)cc1O
InChIInChI=1S/C12H15N3O2/c16-11-2-1-10(7-12(11)17)8-13-3-5-15-6-4-14-9-15/h1-2,4,6-7,9,13,16-17H,3,5,8H2
InChIKeyOAWQJCCFPUZEHB-UHFFFAOYSA-N
XLogP1.08
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022
2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 114012111
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60657937
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
2-imidazol-1-yl-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936698
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
CID 139020115
5-[[[4-(imidazol-1-ylmethyl)phenyl]methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 51114924
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
2-imidazol-1-yl-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 60658076
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325

Frequently Asked Questions

What is the IUPAC name of 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol (CID 60664482) is 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol is Oc1ccc(CNCCn2ccnc2)cc1O.
What is the InChIKey of 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol?
The InChIKey is OAWQJCCFPUZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-11-2-1-10(7-12(11)17)8-13-3-5-15-6-4-14-9-15/h1-2,4,6-7,9,13,16-17H,3,5,8H2.
What are the key properties of 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol?
4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol has a molecular weight of 233.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 60664482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).