2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine

C14H19BrClN3 — CID 62640923

IUPAC2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C14H19BrClN3/c1-4-18(3)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10(2)16/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyVYGMPUOJPSUXHT-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.05
Rot. Bonds5

About 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine

2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine (PubChem CID 62640923) has the molecular formula C14H19BrClN3 and a molecular weight of 344.68 g/mol. Its IUPAC name is 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
PubChem CID62640923
Molecular FormulaC14H19BrClN3
Molecular Weight344.68 g/mol
Exact Mass343.05
IUPAC Name2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C14H19BrClN3/c1-4-18(3)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10(2)16/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyVYGMPUOJPSUXHT-UHFFFAOYSA-N
XLogP4.05
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.05
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

3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420206
5-bromo-2-(1-chloroethyl)-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105762
2-[2-(1-chloroethyl)-5-ethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82333823
5-bromo-2-(1-chloroethyl)-1-(2-cyclopentylethyl)benzimidazole
CID 63545211
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
5-bromo-2-(1-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 63544857
N-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667677
2-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63240277
2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82334199
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195
5-bromo-2-(1-chloroethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294994
5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
CID 83018640

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine (CID 62640923) is 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine is CCN(C)CCn1c(C(C)Cl)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine?
The InChIKey is VYGMPUOJPSUXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3/c1-4-18(3)7-8-19-13-6-5-11(15)9-12(13)17-14(19)10(2)16/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine?
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine has a molecular weight of 344.68 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 62640923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).