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

C27H37N3 — CID 163888861

IUPACN'-[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
InChIInChI=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+
InChIKeyPZUYOSQVPAQHKG-MTDXEUNCSA-N
MW403.61 g/mol
LogP7.26
Rot. Bonds5

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 NameN'-[2-(3-tert-butylphenyl)-1-iminopropan-2-yl]-N-[2-(3-tert-butylphenyl)propan-2-yl]methanediimine
PubChem CID163888861
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC NameN'-[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
InChIInChI=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+
InChIKeyPZUYOSQVPAQHKG-MTDXEUNCSA-N
XLogP7.26
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).