3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol

C11H13N3O2 — CID 64548372

IUPAC3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2ncc[nH]2)c1O
InChIInChI=1S/C11H13N3O2/c15-9-3-1-2-8(11(9)16)6-12-7-10-13-4-5-14-10/h1-5,12,15-16H,6-7H2,(H,13,14)
InChIKeyCVJLXHYPNGLWTB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.11
Rot. Bonds4

About 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol

3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol (PubChem CID 64548372) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol
PubChem CID64548372
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2ncc[nH]2)c1O
InChIInChI=1S/C11H13N3O2/c15-9-3-1-2-8(11(9)16)6-12-7-10-13-4-5-14-10/h1-5,12,15-16H,6-7H2,(H,13,14)
InChIKeyCVJLXHYPNGLWTB-UHFFFAOYSA-N
XLogP1.11
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(1H-imidazol-2-ylmethylamino)methyl]phenol
CID 63001095
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 64547210
N-(1H-imidazol-2-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanamine
CID 119111131
3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
CID 145471608
3-[[(3-methyl-2-pyridinyl)methylamino]methyl]benzene-1,2-diol
CID 63305798
1-(6-bromo-2-pyridinyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 112582414
(2R)-1-(1H-imidazol-2-ylmethylamino)propan-2-ol
CID 92763391
1-[3,5-bis[(1H-imidazol-2-ylmethylamino)methyl]-2,4,6-trimethylphenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 72697709
2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257
3-[(1H-imidazol-2-ylmethylamino)methyl]-1H-quinolin-2-one
CID 64547030
N-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)ethanamine
CID 82682280

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol (CID 64548372) is 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol is Oc1cccc(CNCc2ncc[nH]2)c1O.
What is the InChIKey of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The InChIKey is CVJLXHYPNGLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-9-3-1-2-8(11(9)16)6-12-7-10-13-4-5-14-10/h1-5,12,15-16H,6-7H2,(H,13,14).
What are the key properties of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol has a molecular weight of 219.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 64548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).