4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol

C18H19N3O — CID 889093

IUPAC4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C18H19N3O/c1-3-10-21-16-7-5-4-6-15(16)20-18(21)19-12-14-11-13(2)8-9-17(14)22/h3-9,11,22H,1,10,12H2,2H3,(H,19,20)
InChIKeyXXRYDMOSGQXLFY-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.85
Rot. Bonds5

About 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol

4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 889093) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID889093
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C18H19N3O/c1-3-10-21-16-7-5-4-6-15(16)20-18(21)19-12-14-11-13(2)8-9-17(14)22/h3-9,11,22H,1,10,12H2,2H3,(H,19,20)
InChIKeyXXRYDMOSGQXLFY-UHFFFAOYSA-N
XLogP3.85
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (CID 889093) is 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21.
What is the InChIKey of 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is XXRYDMOSGQXLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-3-10-21-16-7-5-4-6-15(16)20-18(21)19-12-14-11-13(2)8-9-17(14)22/h3-9,11,22H,1,10,12H2,2H3,(H,19,20).
What are the key properties of 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 293.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 889093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).