3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide

C₁₃H₂₀BrN₃O — CID 55227519

About 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide

3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide (PubChem CID 55227519) has the molecular formula C₁₃H₂₀BrN₃O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide
• PubChem CID: 55227519
• Molecular Formula: C₁₃H₂₀BrN₃O
• Molecular Weight: 314.23 g/mol
• Exact Mass: 313.08
• IUPAC Name: 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide
• SMILES: CN(C)CCCN(C)C(=O)c1ccc(Br)c(N)c1
• InChI: InChI=1S/C13H20BrN3O/c1-16(2)7-4-8-17(3)13(18)10-5-6-11(14)12(15)9-10/h5-6,9H,4,7-8,15H2,1-3H3
• InChIKey: HRZJFXTYUUCRSK-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.23
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide?

The IUPAC name of 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide (CID 55227519) is 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide.

What is the SMILES notation for 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide?

The canonical SMILES for 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide is CN(C)CCCN(C)C(=O)c1ccc(Br)c(N)c1.

What is the InChIKey of 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide?

The InChIKey is HRZJFXTYUUCRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-16(2)7-4-8-17(3)13(18)10-5-6-11(14)12(15)9-10/h5-6,9H,4,7-8,15H2,1-3H3.

What are the key properties of 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide?

3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide has a molecular weight of 314.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide is sourced from PubChem (CID 55227519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55227519 — identifiers, structure, computed properties (public domain)

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