2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

C19H21N3O — CID 647608

IUPAC2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIInChI=1S/C19H21N3O/c1-3-8-14-9-7-10-15(18(14)23)13-20-19-21-16-11-5-6-12-17(16)22(19)4-2/h3,5-7,9-12,23H,1,4,8,13H2,2H3,(H,20,21)
InChIKeyPUPBYWMMENCATA-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.10
Rot. Bonds6

About 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (PubChem CID 647608) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
PubChem CID647608
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIInChI=1S/C19H21N3O/c1-3-8-14-9-7-10-15(18(14)23)13-20-19-21-16-11-5-6-12-17(16)22(19)4-2/h3,5-7,9-12,23H,1,4,8,13H2,2H3,(H,20,21)
InChIKeyPUPBYWMMENCATA-UHFFFAOYSA-N
XLogP4.10
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (CID 647608) is 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol is C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O.
What is the InChIKey of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The InChIKey is PUPBYWMMENCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-8-14-9-7-10-15(18(14)23)13-20-19-21-16-11-5-6-12-17(16)22(19)4-2/h3,5-7,9-12,23H,1,4,8,13H2,2H3,(H,20,21).
What are the key properties of 2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol has a molecular weight of 307.40 g/mol, XLogP of 4.10, 6 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]-6-prop-2-enylphenol is sourced from PubChem (CID 647608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).