N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

C32H50BrNO3 — CID 177328494

About N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (PubChem CID 177328494) has the molecular formula C32H50BrNO3 and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
• PubChem CID: 177328494
• Molecular Formula: C32H50BrNO3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 575.30
• IUPAC Name: N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCNCc2ccc(OCCCCCCCBr)cc2)cc1
• InChI: InChI=1S/C32H50BrNO3/c1-31(2,3)26-32(4,5)28-13-17-30(18-14-28)37-24-23-35-22-20-34-25-27-11-15-29(16-12-27)36-21-10-8-6-7-9-19-33/h11-18,34H,6-10,19-26H2,1-5H3
• InChIKey: WFUVWKPDWPBRJS-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The IUPAC name of N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (CID 177328494) is N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.

What is the SMILES notation for N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The canonical SMILES for N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is CC(C)(C)CC(C)(C)c1ccc(OCCOCCNCc2ccc(OCCCCCCCBr)cc2)cc1.

What is the InChIKey of N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The InChIKey is WFUVWKPDWPBRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50BrNO3/c1-31(2,3)26-32(4,5)28-13-17-30(18-14-28)37-24-23-35-22-20-34-25-27-11-15-29(16-12-27)36-21-10-8-6-7-9-19-33/h11-18,34H,6-10,19-26H2,1-5H3.

What are the key properties of N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine has a molecular weight of 576.66 g/mol, XLogP of 8.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(7-bromoheptoxy)phenyl]methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is sourced from PubChem (CID 177328494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).