N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

C₁₅H₂₀BrN₃O₂ — CID 115592087

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115592087) has the molecular formula C₁₅H₂₀BrN₃O₂ and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
• PubChem CID: 115592087
• Molecular Formula: C₁₅H₂₀BrN₃O₂
• Molecular Weight: 354.25 g/mol
• Exact Mass: 353.07
• IUPAC Name: N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
• SMILES: COc1cc(CNCCCn2cccn2)cc(Br)c1OC
• InChI: InChI=1S/C15H20BrN3O2/c1-20-14-10-12(9-13(16)15(14)21-2)11-17-5-3-7-19-8-4-6-18-19/h4,6,8-10,17H,3,5,7,11H2,1-2H3
• InChIKey: SJXNZZDOTMNXSY-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.25
LogP ≤ 5	2.84
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-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?

The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 115592087) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?

The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is COc1cc(CNCCCn2cccn2)cc(Br)c1OC.

What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?

The InChIKey is SJXNZZDOTMNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-20-14-10-12(9-13(16)15(14)21-2)11-17-5-3-7-19-8-4-6-18-19/h4,6,8-10,17H,3,5,7,11H2,1-2H3.

What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 354.25 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115592087 — identifiers, structure, computed properties (public domain)

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