4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline

C20H24BrN3 — CID 122190778

IUPAC4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C20H24BrN3/c1-4-20-23-18-9-6-14(2)12-19(18)24(20)11-5-10-22-16-7-8-17(21)15(3)13-16/h6-9,12-13,22H,4-5,10-11H2,1-3H3
InChIKeyMQKIAAIYBKCXGQ-UHFFFAOYSA-N
MW386.34 g/mol
LogP5.48
Rot. Bonds6

About 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline

4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline (PubChem CID 122190778) has the molecular formula C20H24BrN3 and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline
PubChem CID122190778
Molecular FormulaC20H24BrN3
Molecular Weight386.34 g/mol
Exact Mass385.12
IUPAC Name4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C20H24BrN3/c1-4-20-23-18-9-6-14(2)12-19(18)24(20)11-5-10-22-16-7-8-17(21)15(3)13-16/h6-9,12-13,22H,4-5,10-11H2,1-3H3
InChIKeyMQKIAAIYBKCXGQ-UHFFFAOYSA-N
XLogP5.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline (CID 122190778) is 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline is CCc1nc2ccc(C)cc2n1CCCNc1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline?
The InChIKey is MQKIAAIYBKCXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3/c1-4-20-23-18-9-6-14(2)12-19(18)24(20)11-5-10-22-16-7-8-17(21)15(3)13-16/h6-9,12-13,22H,4-5,10-11H2,1-3H3.
What are the key properties of 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline?
4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline has a molecular weight of 386.34 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-3-methylaniline is sourced from PubChem (CID 122190778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).