1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole

C13H17ClN2 — CID 20506313

IUPAC1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole
SMILESC=C(C)N1CN(CCCCl)c2ccccc21
InChIInChI=1S/C13H17ClN2/c1-11(2)16-10-15(9-5-8-14)12-6-3-4-7-13(12)16/h3-4,6-7H,1,5,8-10H2,2H3
InChIKeyYORYLERTCJEGGR-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.43
Rot. Bonds4

About 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole

1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole (PubChem CID 20506313) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole
PubChem CID20506313
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole
SMILESC=C(C)N1CN(CCCCl)c2ccccc21
InChIInChI=1S/C13H17ClN2/c1-11(2)16-10-15(9-5-8-14)12-6-3-4-7-13(12)16/h3-4,6-7H,1,5,8-10H2,2H3
InChIKeyYORYLERTCJEGGR-UHFFFAOYSA-N
XLogP3.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole?
The IUPAC name of 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole (CID 20506313) is 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole.
What is the SMILES notation for 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole?
The canonical SMILES for 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole is C=C(C)N1CN(CCCCl)c2ccccc21.
What is the InChIKey of 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole?
The InChIKey is YORYLERTCJEGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-11(2)16-10-15(9-5-8-14)12-6-3-4-7-13(12)16/h3-4,6-7H,1,5,8-10H2,2H3.
What are the key properties of 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole?
1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole has a molecular weight of 236.75 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-prop-1-en-2-yl-2H-benzimidazole is sourced from PubChem (CID 20506313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).