4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C15H21BrClN3 — CID 65346195

IUPAC4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CCCCN(C)C
InChIInChI=1S/C15H21BrClN3/c1-11(17)15-18-13-7-6-12(16)10-14(13)20(15)9-5-4-8-19(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyUKSHQWMQOYSHQO-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.44
Rot. Bonds6

About 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 65346195) has the molecular formula C15H21BrClN3 and a molecular weight of 358.71 g/mol. Its IUPAC name is 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID65346195
Molecular FormulaC15H21BrClN3
Molecular Weight358.71 g/mol
Exact Mass357.06
IUPAC Name4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CCCCN(C)C
InChIInChI=1S/C15H21BrClN3/c1-11(17)15-18-13-7-6-12(16)10-14(13)20(15)9-5-4-8-19(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyUKSHQWMQOYSHQO-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 65345135
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
6-bromo-2-(1-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479145
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
3-[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 79292216
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
5-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 65346238

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 65346195) is 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CC(Cl)c1nc2ccc(Br)cc2n1CCCCN(C)C.
What is the InChIKey of 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is UKSHQWMQOYSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN3/c1-11(17)15-18-13-7-6-12(16)10-14(13)20(15)9-5-4-8-19(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 358.71 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 65346195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).