2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol

C17H19N3O — CID 6621322

IUPAC2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCC(C)n1cnc2cc(NCc3ccccc3O)ccc21
InChIInChI=1S/C17H19N3O/c1-12(2)20-11-19-15-9-14(7-8-16(15)20)18-10-13-5-3-4-6-17(13)21/h3-9,11-12,18,21H,10H2,1-2H3
InChIKeyUWIDOBKCBREPMR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.93
Rot. Bonds4

About 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol

2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol (PubChem CID 6621322) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol
PubChem CID6621322
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCC(C)n1cnc2cc(NCc3ccccc3O)ccc21
InChIInChI=1S/C17H19N3O/c1-12(2)20-11-19-15-9-14(7-8-16(15)20)18-10-13-5-3-4-6-17(13)21/h3-9,11-12,18,21H,10H2,1-2H3
InChIKeyUWIDOBKCBREPMR-UHFFFAOYSA-N
XLogP3.93
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol (CID 6621322) is 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol is CC(C)n1cnc2cc(NCc3ccccc3O)ccc21.
What is the InChIKey of 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol?
The InChIKey is UWIDOBKCBREPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12(2)20-11-19-15-9-14(7-8-16(15)20)18-10-13-5-3-4-6-17(13)21/h3-9,11-12,18,21H,10H2,1-2H3.
What are the key properties of 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol?
2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol has a molecular weight of 281.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-propan-2-ylbenzimidazol-5-yl)amino]methyl]phenol is sourced from PubChem (CID 6621322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).