4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol

C15H15N3O2 — CID 43746434

IUPAC4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
SMILESCc1nc2ccc(NCc3ccc(O)cc3O)cc2[nH]1
InChIInChI=1S/C15H15N3O2/c1-9-17-13-5-3-11(6-14(13)18-9)16-8-10-2-4-12(19)7-15(10)20/h2-7,16,19-20H,8H2,1H3,(H,17,18)
InChIKeyHONGLZDBAVVUTG-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.89
Rot. Bonds3

About 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol (PubChem CID 43746434) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
PubChem CID43746434
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
SMILESCc1nc2ccc(NCc3ccc(O)cc3O)cc2[nH]1
InChIInChI=1S/C15H15N3O2/c1-9-17-13-5-3-11(6-14(13)18-9)16-8-10-2-4-12(19)7-15(10)20/h2-7,16,19-20H,8H2,1H3,(H,17,18)
InChIKeyHONGLZDBAVVUTG-UHFFFAOYSA-N
XLogP2.89
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360
N-[(2-ethylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62392283
N-[(2-fluoro-5-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 103818702
N-[(2,4-dichlorophenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 43746405
N-[(2-ethoxyphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 43746372
2-methyl-N-(1,3-thiazol-5-ylmethyl)-3H-benzimidazol-5-amine
CID 62759070
N-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 43746512
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 62121977
2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3H-benzimidazol-5-amine
CID 43791200
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol (CID 43746434) is 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol is Cc1nc2ccc(NCc3ccc(O)cc3O)cc2[nH]1.
What is the InChIKey of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol?
The InChIKey is HONGLZDBAVVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-17-13-5-3-11(6-14(13)18-9)16-8-10-2-4-12(19)7-15(10)20/h2-7,16,19-20H,8H2,1H3,(H,17,18).
What are the key properties of 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol?
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol has a molecular weight of 269.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43746434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).