3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C15H21BrClN3 — CID 65346460

IUPAC3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C15H21BrClN3/c1-11(7-9-19(2)3)20-14-10-12(16)4-5-13(14)18-15(20)6-8-17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBPSFUJHBQFQKFV-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.09
Rot. Bonds6

About 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 65346460) has the molecular formula C15H21BrClN3 and a molecular weight of 358.71 g/mol. Its IUPAC name is 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID65346460
Molecular FormulaC15H21BrClN3
Molecular Weight358.71 g/mol
Exact Mass357.06
IUPAC Name3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C15H21BrClN3/c1-11(7-9-19(2)3)20-14-10-12(16)4-5-13(14)18-15(20)6-8-17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBPSFUJHBQFQKFV-UHFFFAOYSA-N
XLogP4.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.09
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-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346458
2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 65346330
5-bromo-2-(2-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 63926124
6-bromo-2-(chloromethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 65346159
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
CID 63547183
1-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346142
6-chloro-2-(2-chloroethyl)-1-(4-methylpentan-2-yl)benzimidazole
CID 113316284
5-bromo-2-(2-chloroethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545579
6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole
CID 65346599

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 65346460) is 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CC(CCN(C)C)n1c(CCCl)nc2ccc(Br)cc21.
What is the InChIKey of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is BPSFUJHBQFQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN3/c1-11(7-9-19(2)3)20-14-10-12(16)4-5-13(14)18-15(20)6-8-17/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 358.71 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 65346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).