3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine

C₁₈H₃₁N — CID 81015450

About 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine

3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine (PubChem CID 81015450) has the molecular formula C₁₈H₃₁N and a molecular weight of 261.45 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine.

Molecular Properties

• Compound Name: 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine
• PubChem CID: 81015450
• Molecular Formula: C₁₈H₃₁N
• Molecular Weight: 261.45 g/mol
• Exact Mass: 261.25
• IUPAC Name: 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine
• SMILES: Cc1cc(C)c(CC(C)CCNCC(C)C)c(C)c1
• InChI: InChI=1S/C18H31N/c1-13(2)12-19-8-7-14(3)11-18-16(5)9-15(4)10-17(18)6/h9-10,13-14,19H,7-8,11-12H2,1-6H3
• InChIKey: OSRCXHAXOLXGOU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine?

The IUPAC name of 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine (CID 81015450) is 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine.

What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine?

The canonical SMILES for 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine is Cc1cc(C)c(CC(C)CCNCC(C)C)c(C)c1.

What is the InChIKey of 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine?

The InChIKey is OSRCXHAXOLXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-13(2)12-19-8-7-14(3)11-18-16(5)9-15(4)10-17(18)6/h9-10,13-14,19H,7-8,11-12H2,1-6H3.

What are the key properties of 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine?

3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine is sourced from PubChem (CID 81015450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81015450 — identifiers, structure, computed properties (public domain)

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