4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol

C15H15N3O2 — CID 78911241

IUPAC4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCc2nc3ccccc3[nH]2)cc1O
InChIInChI=1S/C15H15N3O2/c19-13-6-5-10(7-14(13)20)8-16-9-15-17-11-3-1-2-4-12(11)18-15/h1-7,16,19-20H,8-9H2,(H,17,18)
InChIKeyASIDCPBUUCEWQW-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.26
Rot. Bonds4

About 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol

4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol (PubChem CID 78911241) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
PubChem CID78911241
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCc2nc3ccccc3[nH]2)cc1O
InChIInChI=1S/C15H15N3O2/c19-13-6-5-10(7-14(13)20)8-16-9-15-17-11-3-1-2-4-12(11)18-15/h1-7,16,19-20H,8-9H2,(H,17,18)
InChIKeyASIDCPBUUCEWQW-UHFFFAOYSA-N
XLogP2.26
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol (CID 78911241) is 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol is Oc1ccc(CNCc2nc3ccccc3[nH]2)cc1O.
What is the InChIKey of 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
The InChIKey is ASIDCPBUUCEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-13-6-5-10(7-14(13)20)8-16-9-15-17-11-3-1-2-4-12(11)18-15/h1-7,16,19-20H,8-9H2,(H,17,18).
What are the key properties of 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol?
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol has a molecular weight of 269.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 78911241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).