N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine

C₂₇H₃₇N₃ — CID 163888861

About N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine

N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine (PubChem CID 163888861) has the molecular formula C₂₇H₃₇N₃ and a molecular weight of 403.61 g/mol. Its IUPAC name is N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine.

Molecular Properties

• Compound Name: N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine
• PubChem CID: 163888861
• Molecular Formula: C₂₇H₃₇N₃
• Molecular Weight: 403.61 g/mol
• Exact Mass: 403.30
• IUPAC Name: N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine
• SMILES: [H]/N=C/C(C)(N=C=NC(C)(C)c1cccc(C(C)(C)C)c1)c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C27H37N3/c1-24(2,3)20-12-10-14-22(16-20)26(7,8)29-19-30-27(9,18-28)23-15-11-13-21(17-23)25(4,5)6/h10-18,28H,1-9H3/b28-18+
• InChIKey: PZUYOSQVPAQHKG-MTDXEUNCSA-N
• XLogP: 7.26
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.61
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine?

The IUPAC name of N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine (CID 163888861) is N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine.

What is the SMILES notation for N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine?

The canonical SMILES for N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine is [H]/N=C/C(C)(N=C=NC(C)(C)c1cccc(C(C)(C)C)c1)c1cccc(C(C)(C)C)c1.

What is the InChIKey of N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine?

The InChIKey is PZUYOSQVPAQHKG-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H37N3/c1-24(2,3)20-12-10-14-22(16-20)26(7,8)29-19-30-27(9,18-28)23-15-11-13-21(17-23)25(4,5)6/h10-18,28H,1-9H3/b28-18+.

What are the key properties of N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine?

N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine has a molecular weight of 403.61 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine is sourced from PubChem (CID 163888861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163888861 — identifiers, structure, computed properties (public domain)

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