2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol

C17H19N3O — CID 787408

IUPAC2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
SMILESCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10,21H,3,11H2,1-2H3,(H,18,19)
InChIKeyAPJLAFFWPYZDSD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.68
Rot. Bonds4

About 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol

2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol (PubChem CID 787408) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
PubChem CID787408
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol
SMILESCCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10,21H,3,11H2,1-2H3,(H,18,19)
InChIKeyAPJLAFFWPYZDSD-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol (CID 787408) is 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol is CCn1c(NCc2cc(C)ccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
The InChIKey is APJLAFFWPYZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-20-15-7-5-4-6-14(15)19-17(20)18-11-13-10-12(2)8-9-16(13)21/h4-10,21H,3,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol?
2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol has a molecular weight of 281.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 787408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).