N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C21H22BrCl2N3O2 — CID 17156636

About N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 17156636) has the molecular formula C21H22BrCl2N3O2 and a molecular weight of 499.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
• PubChem CID: 17156636
• Molecular Formula: C21H22BrCl2N3O2
• Molecular Weight: 499.24 g/mol
• Exact Mass: 497.03
• IUPAC Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
• SMILES: COc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H22BrCl2N3O2/c1-28-20-11-16(12-25-5-2-7-27-8-6-26-14-27)9-17(22)21(20)29-13-15-3-4-18(23)19(24)10-15/h3-4,6,8-11,14,25H,2,5,7,12-13H2,1H3
• InChIKey: XBDBOMVMONKUQL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.24
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 17156636) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is COc1cc(CNCCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

The InChIKey is XBDBOMVMONKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl2N3O2/c1-28-20-11-16(12-25-5-2-7-27-8-6-26-14-27)9-17(22)21(20)29-13-15-3-4-18(23)19(24)10-15/h3-4,6,8-11,14,25H,2,5,7,12-13H2,1H3.

What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 499.24 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 17156636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).