4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine

C39H53N5 — CID 170570875

About 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine

4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine (PubChem CID 170570875) has the molecular formula C39H53N5 and a molecular weight of 591.89 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
• PubChem CID: 170570875
• Molecular Formula: C39H53N5
• Molecular Weight: 591.89 g/mol
• Exact Mass: 591.43
• IUPAC Name: 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
• SMILES: CC(C)CC(C)Nc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(NC(C)CC(C)C)cc4)cc3)C(C)C)cc2)cc1
• InChI: InChI=1S/C39H53N5/c1-27(2)25-30(7)40-32-9-13-34(14-10-32)42-36-17-21-38(22-18-36)44(29(5)6)39-23-19-37(20-24-39)43-35-15-11-33(12-16-35)41-31(8)26-28(3)4/h9-24,27-31,40-43H,25-26H2,1-8H3
• InChIKey: ZAKSYBUBSPXNQN-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 51.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.89
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine (CID 170570875) is 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine is CC(C)CC(C)Nc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(NC(C)CC(C)C)cc4)cc3)C(C)C)cc2)cc1.

What is the InChIKey of 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The InChIKey is ZAKSYBUBSPXNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5/c1-27(2)25-30(7)40-32-9-13-34(14-10-32)42-36-17-21-38(22-18-36)44(29(5)6)39-23-19-37(20-24-39)43-35-15-11-33(12-16-35)41-31(8)26-28(3)4/h9-24,27-31,40-43H,25-26H2,1-8H3.

What are the key properties of 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine has a molecular weight of 591.89 g/mol, XLogP of 11.41, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 170570875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).