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

C17H16ClN3O — CID 951158

IUPAC4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C17H16ClN3O/c1-2-9-21-15-6-4-3-5-14(15)20-17(21)19-11-12-10-13(18)7-8-16(12)22/h2-8,10,22H,1,9,11H2,(H,19,20)
InChIKeyKUXSWSATKWQRNU-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.19
Rot. Bonds5

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

4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 951158) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID951158
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C17H16ClN3O/c1-2-9-21-15-6-4-3-5-14(15)20-17(21)19-11-12-10-13(18)7-8-16(12)22/h2-8,10,22H,1,9,11H2,(H,19,20)
InChIKeyKUXSWSATKWQRNU-UHFFFAOYSA-N
XLogP4.19
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.19
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-chloro-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-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol (CID 951158) is 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is C=CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is KUXSWSATKWQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-2-9-21-15-6-4-3-5-14(15)20-17(21)19-11-12-10-13(18)7-8-16(12)22/h2-8,10,22H,1,9,11H2,(H,19,20).
What are the key properties of 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol?
4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 313.79 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).