2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine

C₁₃H₂₅N₃ — CID 62726284

About 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine

2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine (PubChem CID 62726284) has the molecular formula C₁₃H₂₅N₃ and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine.

Molecular Properties

• Compound Name: 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine
• PubChem CID: 62726284
• Molecular Formula: C₁₃H₂₅N₃
• Molecular Weight: 223.36 g/mol
• Exact Mass: 223.20
• IUPAC Name: 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine
• SMILES: CCCNCC(C)(CC)Cc1cnn(C)c1
• InChI: InChI=1S/C13H25N3/c1-5-7-14-11-13(3,6-2)8-12-9-15-16(4)10-12/h9-10,14H,5-8,11H2,1-4H3
• InChIKey: UUJOTVJBDVFDPE-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.36
LogP ≤ 5	2.38
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 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine?

The IUPAC name of 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine (CID 62726284) is 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine.

What is the SMILES notation for 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine?

The canonical SMILES for 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine is CCCNCC(C)(CC)Cc1cnn(C)c1.

What is the InChIKey of 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine?

The InChIKey is UUJOTVJBDVFDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-7-14-11-13(3,6-2)8-12-9-15-16(4)10-12/h9-10,14H,5-8,11H2,1-4H3.

What are the key properties of 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine?

2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine has a molecular weight of 223.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 62726284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62726284 — identifiers, structure, computed properties (public domain)

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