3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline

C16H15Cl2N3 — CID 63724804

IUPAC3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2c(N)cccc2Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-2-8-21-14-7-6-10(17)9-13(14)20-16(21)15-11(18)4-3-5-12(15)19/h3-7,9H,2,8,19H2,1H3
InChIKeyBZORQKJLEZYWAQ-UHFFFAOYSA-N
MW320.22 g/mol
LogP5.00
Rot. Bonds3

About 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline

3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline (PubChem CID 63724804) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline
PubChem CID63724804
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC Name3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2c(N)cccc2Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-2-8-21-14-7-6-10(17)9-13(14)20-16(21)15-11(18)4-3-5-12(15)19/h3-7,9H,2,8,19H2,1H3
InChIKeyBZORQKJLEZYWAQ-UHFFFAOYSA-N
XLogP5.00
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline (CID 63724804) is 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline is CCCn1c(-c2c(N)cccc2Cl)nc2cc(Cl)ccc21.
What is the InChIKey of 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline?
The InChIKey is BZORQKJLEZYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c1-2-8-21-14-7-6-10(17)9-13(14)20-16(21)15-11(18)4-3-5-12(15)19/h3-7,9H,2,8,19H2,1H3.
What are the key properties of 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline?
3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline has a molecular weight of 320.22 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(5-chloro-1-propylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 63724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).