N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane

C20H29BrN4 — CID 143518631

About N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane

N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane (PubChem CID 143518631) has the molecular formula C20H29BrN4 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane.

Molecular Properties

• Compound Name: N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane
• PubChem CID: 143518631
• Molecular Formula: C20H29BrN4
• Molecular Weight: 405.38 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane
• SMILES: C=CCC(Br)n1cnc(CN(C)C2CCCc3cccnc32)c1.CC
• InChI: InChI=1S/C18H23BrN4.C2H6/c1-3-6-17(19)23-12-15(21-13-23)11-22(2)16-9-4-7-14-8-5-10-20-18(14)16;1-2/h3,5,8,10,12-13,16-17H,1,4,6-7,9,11H2,2H3;1-2H3
• InChIKey: FWAGSDBWCROJDY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane?

The IUPAC name of N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane (CID 143518631) is N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane.

What is the SMILES notation for N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane?

The canonical SMILES for N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane is C=CCC(Br)n1cnc(CN(C)C2CCCc3cccnc32)c1.CC.

What is the InChIKey of N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane?

The InChIKey is FWAGSDBWCROJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4.C2H6/c1-3-6-17(19)23-12-15(21-13-23)11-22(2)16-9-4-7-14-8-5-10-20-18(14)16;1-2/h3,5,8,10,12-13,16-17H,1,4,6-7,9,11H2,2H3;1-2H3.

What are the key properties of N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane?

N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane has a molecular weight of 405.38 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane is sourced from PubChem (CID 143518631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).