1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine

C₁₄H₂₂N₂O₂ — CID 115554126

About 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine

1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine (PubChem CID 115554126) has the molecular formula C₁₄H₂₂N₂O₂ and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine.

Molecular Properties

• Compound Name: 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
• PubChem CID: 115554126
• Molecular Formula: C₁₄H₂₂N₂O₂
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.17
• IUPAC Name: 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
• SMILES: CCCNC(CC)Cc1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H22N2O2/c1-4-9-15-12(5-2)10-13-11(3)7-6-8-14(13)16(17)18/h6-8,12,15H,4-5,9-10H2,1-3H3
• InChIKey: JNIOSVDYSUGKKV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?

The IUPAC name of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine (CID 115554126) is 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine.

What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?

The canonical SMILES for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine is CCCNC(CC)Cc1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?

The InChIKey is JNIOSVDYSUGKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-9-15-12(5-2)10-13-11(3)7-6-8-14(13)16(17)18/h6-8,12,15H,4-5,9-10H2,1-3H3.

What are the key properties of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?

1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine has a molecular weight of 250.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine is sourced from PubChem (CID 115554126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115554126 — identifiers, structure, computed properties (public domain)

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