N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

C32H33BrFN5 — CID 69328534

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 69328534) has the molecular formula C32H33BrFN5 and a molecular weight of 586.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• PubChem CID: 69328534
• Molecular Formula: C32H33BrFN5
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• SMILES: Br.Fc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C32H32FN5.BrH/c33-27-10-2-1-7-26(27)20-34-19-23-14-16-24(17-15-23)21-38(22-31-36-28-11-3-4-12-29(28)37-31)30-13-5-8-25-9-6-18-35-32(25)30;/h1-4,6-7,9-12,14-18,30,34H,5,8,13,19-22H2,(H,36,37);1H
• InChIKey: UJHYADZJRFVCAD-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 69328534) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.Fc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The InChIKey is UJHYADZJRFVCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5.BrH/c33-27-10-2-1-7-26(27)20-34-19-23-14-16-24(17-15-23)21-38(22-31-36-28-11-3-4-12-29(28)37-31)30-13-5-8-25-9-6-18-35-32(25)30;/h1-4,6-7,9-12,14-18,30,34H,5,8,13,19-22H2,(H,36,37);1H.

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 586.55 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 69328534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).