N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine

C33H37F3N4 — CID 59751017

About N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine

N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 59751017) has the molecular formula C33H37F3N4 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 59751017
• Molecular Formula: C33H37F3N4
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
• SMILES: Fc1ccc(CNCCN(CCNCc2ccc(F)cc2)Cc2ccc(CNCc3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C33H37F3N4/c34-31-11-5-27(6-12-31)21-37-17-19-40(20-18-38-22-28-7-13-32(35)14-8-28)25-30-3-1-26(2-4-30)23-39-24-29-9-15-33(36)16-10-29/h1-16,37-39H,17-25H2
• InChIKey: WSGOYDULGMPBLJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 39.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine (CID 59751017) is N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine is Fc1ccc(CNCCN(CCNCc2ccc(F)cc2)Cc2ccc(CNCc3ccc(F)cc3)cc2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The InChIKey is WSGOYDULGMPBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4/c34-31-11-5-27(6-12-31)21-37-17-19-40(20-18-38-22-28-7-13-32(35)14-8-28)25-30-3-1-26(2-4-30)23-39-24-29-9-15-33(36)16-10-29/h1-16,37-39H,17-25H2.

What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 546.68 g/mol, XLogP of 5.78, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 59751017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).