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

C14H12ClN3O — CID 787413

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)
InChIKeyCICSCGMRUIMBNF-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.53
Rot. Bonds3

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

2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol (PubChem CID 787413) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
PubChem CID787413
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)
InChIKeyCICSCGMRUIMBNF-UHFFFAOYSA-N
XLogP3.53
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.53
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-chlorophenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol (CID 787413) is 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol?
The InChIKey is CICSCGMRUIMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol?
2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol has a molecular weight of 273.72 g/mol, XLogP of 3.53, 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-chlorophenol is sourced from PubChem (CID 787413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).