2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol

C15H15N3O — CID 787402

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H15N3O/c1-10-6-7-14(19)11(8-10)9-16-15-17-12-4-2-3-5-13(12)18-15/h2-8,19H,9H2,1H3,(H2,16,17,18)
InChIKeyRRJPGPRPHYFFOV-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.19
Rot. Bonds3

About 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol

2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol (PubChem CID 787402) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
PubChem CID787402
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H15N3O/c1-10-6-7-14(19)11(8-10)9-16-15-17-12-4-2-3-5-13(12)18-15/h2-8,19H,9H2,1H3,(H2,16,17,18)
InChIKeyRRJPGPRPHYFFOV-UHFFFAOYSA-N
XLogP3.19
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol (CID 787402) is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol is Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol?
The InChIKey is RRJPGPRPHYFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-6-7-14(19)11(8-10)9-16-15-17-12-4-2-3-5-13(12)18-15/h2-8,19H,9H2,1H3,(H2,16,17,18).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol?
2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol has a molecular weight of 253.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol is sourced from PubChem (CID 787402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).