2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol

C17H17N3O — CID 135641158

IUPAC2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCC(C)n1c(/N=C/c2ccccc2O)nc2ccccc21
InChIInChI=1S/C17H17N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-12,21H,1-2H3/b18-11+
InChIKeyXQLAHCXXKWWYQP-WOJGMQOQSA-N
MW279.34 g/mol
LogP4.07
Rot. Bonds3

About 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol

2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol (PubChem CID 135641158) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol
PubChem CID135641158
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCC(C)n1c(/N=C/c2ccccc2O)nc2ccccc21
InChIInChI=1S/C17H17N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-12,21H,1-2H3/b18-11+
InChIKeyXQLAHCXXKWWYQP-WOJGMQOQSA-N
XLogP4.07
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol (CID 135641158) is 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol is CC(C)n1c(/N=C/c2ccccc2O)nc2ccccc21.
What is the InChIKey of 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol?
The InChIKey is XQLAHCXXKWWYQP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-12,21H,1-2H3/b18-11+.
What are the key properties of 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol?
2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol has a molecular weight of 279.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135641158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).