3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline

C16H15Cl2N3 — CID 61399197

IUPAC3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2ccc(N)cc2Cl)nc2cccc(Cl)c21
InChIInChI=1S/C16H15Cl2N3/c1-9(2)21-15-12(17)4-3-5-14(15)20-16(21)11-7-6-10(19)8-13(11)18/h3-9H,19H2,1-2H3
InChIKeyAUSQBCBAXHFXCR-UHFFFAOYSA-N
MW320.22 g/mol
LogP5.17
Rot. Bonds2

About 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline

3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline (PubChem CID 61399197) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
PubChem CID61399197
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC Name3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2ccc(N)cc2Cl)nc2cccc(Cl)c21
InChIInChI=1S/C16H15Cl2N3/c1-9(2)21-15-12(17)4-3-5-14(15)20-16(21)11-7-6-10(19)8-13(11)18/h3-9H,19H2,1-2H3
InChIKeyAUSQBCBAXHFXCR-UHFFFAOYSA-N
XLogP5.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 55.17
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-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline (CID 61399197) is 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline is CC(C)n1c(-c2ccc(N)cc2Cl)nc2cccc(Cl)c21.
What is the InChIKey of 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
The InChIKey is AUSQBCBAXHFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c1-9(2)21-15-12(17)4-3-5-14(15)20-16(21)11-7-6-10(19)8-13(11)18/h3-9H,19H2,1-2H3.
What are the key properties of 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline?
3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline has a molecular weight of 320.22 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 61399197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).