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

C18H18ClN3O — CID 2947885

IUPAC4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol
SMILESC=CCn1c(NC(C)c2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C18H18ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h3-9,11-12,23H,1,10H2,2H3,(H,20,21)
InChIKeyAJUQPKSBJYBNTO-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.75
Rot. Bonds5

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

4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol (PubChem CID 2947885) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol
PubChem CID2947885
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol
SMILESC=CCn1c(NC(C)c2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C18H18ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h3-9,11-12,23H,1,10H2,2H3,(H,20,21)
InChIKeyAJUQPKSBJYBNTO-UHFFFAOYSA-N
XLogP4.75
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.75
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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Related Compounds

Desmethylastemizole
CID 155805
4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
2-(3'-Amino-5-chloro-2-hydroxy-biphenyl-3-yl)-1H-benzoimidazole-5-carboxamidine
CID 135855944
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol
CID 948072
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
4-Chloro-2-[[(1-methyl-5-phenyl-2-imidazolyl)amino]methyl]phenol
CID 1096453
2-{[(1-isopropyl-1H-benzimidazol-5-yl)amino]methyl}phenol
CID 6621322
2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol (CID 2947885) is 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol is C=CCn1c(NC(C)c2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol?
The InChIKey is AJUQPKSBJYBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h3-9,11-12,23H,1,10H2,2H3,(H,20,21).
What are the key properties of 4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol?
4-chloro-2-[1-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol has a molecular weight of 327.82 g/mol, XLogP of 4.75, 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-[(1-prop-2-enylbenzimidazol-2-yl)amino]ethyl]phenol is sourced from PubChem (CID 2947885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).