N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride

C₂₁H₂₈BrClFNO₂ — CID 17291003

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride (PubChem CID 17291003) has the molecular formula C₂₁H₂₈BrClFNO₂ and a molecular weight of 460.82 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
• PubChem CID: 17291003
• Molecular Formula: C₂₁H₂₈BrClFNO₂
• Molecular Weight: 460.82 g/mol
• Exact Mass: 459.10
• IUPAC Name: N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
• SMILES: CCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.Cl
• InChI: InChI=1S/C21H27BrFNO2.ClH/c1-3-5-6-11-24-14-17-12-19(22)21(20(13-17)25-4-2)26-15-16-7-9-18(23)10-8-16;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H
• InChIKey: BHRNYIHLXLBNDM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.82
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?

The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride (CID 17291003) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride.

What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?

The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride is CCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.Cl.

What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?

The InChIKey is BHRNYIHLXLBNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO2.ClH/c1-3-5-6-11-24-14-17-12-19(22)21(20(13-17)25-4-2)26-15-16-7-9-18(23)10-8-16;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H.

What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride has a molecular weight of 460.82 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 17291003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17291003 — identifiers, structure, computed properties (public domain)

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