4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine

C26H37N3O4 — CID 23851495

About 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23851495) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
• PubChem CID: 23851495
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
• SMILES: COc1cc(CN(Cc2ccc(C(C)(C)C)cc2)C2CCC(N)CC2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C26H37N3O4/c1-26(2,3)20-8-6-18(7-9-20)16-28(22-12-10-21(27)11-13-22)17-19-14-24(32-4)25(33-5)15-23(19)29(30)31/h6-9,14-15,21-22H,10-13,16-17,27H2,1-5H3
• InChIKey: QJQBBLOAOKIKHE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23851495) is 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine is COc1cc(CN(Cc2ccc(C(C)(C)C)cc2)C2CCC(N)CC2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?

The InChIKey is QJQBBLOAOKIKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-26(2,3)20-8-6-18(7-9-20)16-28(22-12-10-21(27)11-13-22)17-19-14-24(32-4)25(33-5)15-23(19)29(30)31/h6-9,14-15,21-22H,10-13,16-17,27H2,1-5H3.

What are the key properties of 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?

4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 455.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).