3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

C27H30BrN3O — CID 19353975

About 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 19353975) has the molecular formula C27H30BrN3O and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
• PubChem CID: 19353975
• Molecular Formula: C27H30BrN3O
• Molecular Weight: 492.46 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
• SMILES: Cc1cc(C)cc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2Br)c1
• InChI: InChI=1S/C27H30BrN3O/c1-19-14-20(2)16-22(15-19)27-29-25-11-10-23(32-13-7-12-30(3)4)17-26(25)31(27)18-21-8-5-6-9-24(21)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3
• InChIKey: DLFXFRAKQCVYIP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (CID 19353975) is 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is Cc1cc(C)cc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2Br)c1.

What is the InChIKey of 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?

The InChIKey is DLFXFRAKQCVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O/c1-19-14-20(2)16-22(15-19)27-29-25-11-10-23(32-13-7-12-30(3)4)17-26(25)31(27)18-21-8-5-6-9-24(21)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3.

What are the key properties of 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?

3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 492.46 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19353975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).