4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline

C18H18ClN3O — CID 118456212

IUPAC4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline
SMILESCCn1c(C2(Oc3ccc(N)cc3)CC2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O/c1-2-22-16-8-3-12(19)11-15(16)21-17(22)18(9-10-18)23-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10,20H2,1H3
InChIKeyPPKBOJRIRIPASR-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.36
Rot. Bonds4

About 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline

4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline (PubChem CID 118456212) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline.

Molecular Properties

Compound Name4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline
PubChem CID118456212
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline
SMILESCCn1c(C2(Oc3ccc(N)cc3)CC2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O/c1-2-22-16-8-3-12(19)11-15(16)21-17(22)18(9-10-18)23-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10,20H2,1H3
InChIKeyPPKBOJRIRIPASR-UHFFFAOYSA-N
XLogP4.36
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]methanamine
CID 113312218
4-(5-chloro-1-ethylbenzimidazol-2-yl)oxan-4-amine
CID 115292258
5-chloro-1-ethyl-2-(2-ethylpyrrolidin-2-yl)benzimidazole
CID 83070865
3-chloro-4-(5-chloro-1-ethylbenzimidazol-2-yl)aniline
CID 61399151
4-chloro-3-(5-chloro-1-ethylbenzimidazol-2-yl)aniline
CID 60861711
2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine
CID 83813225
4-[1-(6-chloro-1-methylbenzimidazol-2-yl)cyclopropyl]aniline
CID 115913056
6-chloro-1-ethyl-2-(2-methylpyrrolidin-2-yl)benzimidazole
CID 113316608
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
3-(5-chloro-1-propylbenzimidazol-2-yl)oxolan-3-amine
CID 64889974
[1-(5-chloro-1-methylbenzimidazol-2-yl)cyclopropyl]methanamine
CID 115450556
1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine
CID 118858593

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline?
The IUPAC name of 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline (CID 118456212) is 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline.
What is the SMILES notation for 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline?
The canonical SMILES for 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline is CCn1c(C2(Oc3ccc(N)cc3)CC2)nc2cc(Cl)ccc21.
What is the InChIKey of 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline?
The InChIKey is PPKBOJRIRIPASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-22-16-8-3-12(19)11-15(16)21-17(22)18(9-10-18)23-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10,20H2,1H3.
What are the key properties of 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline?
4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline has a molecular weight of 327.82 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-1-ethylbenzimidazol-2-yl)cyclopropyl]oxyaniline is sourced from PubChem (CID 118456212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).