3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline

C16H13Cl2N3 — CID 61399162

IUPAC3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(Cl)ccc3n2C2CC2)c(Cl)c1
InChIInChI=1S/C16H13Cl2N3/c17-9-1-6-15-14(7-9)20-16(21(15)11-3-4-11)12-5-2-10(19)8-13(12)18/h1-2,5-8,11H,3-4,19H2
InChIKeyGSEQIHWYVVVGNR-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.93
Rot. Bonds2

About 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline

3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline (PubChem CID 61399162) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
PubChem CID61399162
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(Cl)ccc3n2C2CC2)c(Cl)c1
InChIInChI=1S/C16H13Cl2N3/c17-9-1-6-15-14(7-9)20-16(21(15)11-3-4-11)12-5-2-10(19)8-13(12)18/h1-2,5-8,11H,3-4,19H2
InChIKeyGSEQIHWYVVVGNR-UHFFFAOYSA-N
XLogP4.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60785041
4-chloro-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 115473292
3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783299
3-chloro-4-(5-chloro-1-ethylbenzimidazol-2-yl)aniline
CID 61399151
4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)-3-methylphenol
CID 136750867
3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)pyrazin-2-amine
CID 63261925
4-bromo-3-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 115473276
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)-4-methylaniline
CID 63652621
2-[4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)-1,3-thiazol-2-yl]ethanamine
CID 66379416
5-bromo-2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 63494896
[4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)-1,3-thiazol-2-yl]methanamine
CID 66379118
4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)cyclohexan-1-amine
CID 60808589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline (CID 61399162) is 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline is Nc1ccc(-c2nc3cc(Cl)ccc3n2C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
The InChIKey is GSEQIHWYVVVGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c17-9-1-6-15-14(7-9)20-16(21(15)11-3-4-11)12-5-2-10(19)8-13(12)18/h1-2,5-8,11H,3-4,19H2.
What are the key properties of 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline?
3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline has a molecular weight of 318.21 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 61399162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).