4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine

C40H64N6 — CID 146308519

About 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine

4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine (PubChem CID 146308519) has the molecular formula C40H64N6 and a molecular weight of 628.99 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine
• PubChem CID: 146308519
• Molecular Formula: C40H64N6
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.52
• IUPAC Name: 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine
• SMILES: CC(C)CNCCCNCCC(N)Cc1ccc(-c2ccccc2-c2ccc(CC(N)CCNCCCNCC(C)C)cc2)cc1
• InChI: InChI=1S/C40H64N6/c1-31(2)29-45-23-7-21-43-25-19-37(41)27-33-11-15-35(16-12-33)39-9-5-6-10-40(39)36-17-13-34(14-18-36)28-38(42)20-26-44-22-8-24-46-30-32(3)4/h5-6,9-18,31-32,37-38,43-46H,7-8,19-30,41-42H2,1-4H3
• InChIKey: OLYLCAHWQDMTCC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 100.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine?

The IUPAC name of 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine (CID 146308519) is 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine.

What is the SMILES notation for 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine?

The canonical SMILES for 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine is CC(C)CNCCCNCCC(N)Cc1ccc(-c2ccccc2-c2ccc(CC(N)CCNCCCNCC(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine?

The InChIKey is OLYLCAHWQDMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6/c1-31(2)29-45-23-7-21-43-25-19-37(41)27-33-11-15-35(16-12-33)39-9-5-6-10-40(39)36-17-13-34(14-18-36)28-38(42)20-26-44-22-8-24-46-30-32(3)4/h5-6,9-18,31-32,37-38,43-46H,7-8,19-30,41-42H2,1-4H3.

What are the key properties of 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine?

4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine has a molecular weight of 628.99 g/mol, XLogP of 5.99, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine is sourced from PubChem (CID 146308519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).