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

C16H16ClN3O — CID 715153

IUPAC4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C16H16ClN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)
InChIKeyUOPZITBUCPJPRS-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.03
Rot. Bonds4

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

4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 715153) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID715153
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C16H16ClN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)
InChIKeyUOPZITBUCPJPRS-UHFFFAOYSA-N
XLogP4.03
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.03
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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Related Compounds

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-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
CID 787413
2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
CID 787402
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol (CID 715153) is 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol is CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is UOPZITBUCPJPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19).
What are the key properties of 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 301.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 715153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).