2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine

C15H21Cl2N3 — CID 104837433

IUPAC2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C15H21Cl2N3/c1-4-19(5-2)9-10-20-13-8-6-7-12(17)14(13)18-15(20)11(3)16/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyRVURNTKZSGBVKA-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine

2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 104837433) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID104837433
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C15H21Cl2N3/c1-4-19(5-2)9-10-20-13-8-6-7-12(17)14(13)18-15(20)11(3)16/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyRVURNTKZSGBVKA-UHFFFAOYSA-N
XLogP4.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine (CID 104837433) is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine is CCN(CC)CCn1c(C(C)Cl)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is RVURNTKZSGBVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3/c1-4-19(5-2)9-10-20-13-8-6-7-12(17)14(13)18-15(20)11(3)16/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine?
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 314.26 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 104837433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).