2-[(1H-benzimidazol-2-ylamino)methyl]phenol

C14H13N3O — CID 787400

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)
InChIKeyOCDMDLRMBVJKCG-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.88
Rot. Bonds3

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

2-[(1H-benzimidazol-2-ylamino)methyl]phenol (PubChem CID 787400) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]phenol
PubChem CID787400
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)
InChIKeyOCDMDLRMBVJKCG-UHFFFAOYSA-N
XLogP2.88
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.88
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]phenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]phenol (CID 787400) is 2-[(1H-benzimidazol-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]phenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]phenol is Oc1ccccc1CNc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]phenol?
The InChIKey is OCDMDLRMBVJKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]phenol?
2-[(1H-benzimidazol-2-ylamino)methyl]phenol has a molecular weight of 239.28 g/mol, XLogP of 2.88, 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]phenol is sourced from PubChem (CID 787400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).