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

C17H17N3O — CID 890291

IUPAC2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h2-10,21H,1,11-12H2,(H,18,19)
InChIKeyITDRXFIWVAKGAB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.54
Rot. Bonds5

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

2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 890291) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID890291
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2ccccc2O)nc2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h2-10,21H,1,11-12H2,(H,18,19)
InChIKeyITDRXFIWVAKGAB-UHFFFAOYSA-N
XLogP3.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.54
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-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (CID 890291) is 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is C=CCn1c(NCc2ccccc2O)nc2ccccc21.
What is the InChIKey of 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is ITDRXFIWVAKGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h2-10,21H,1,11-12H2,(H,18,19).
What are the key properties of 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 279.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 890291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).