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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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).