N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

C29H36F3N3O2 — CID 44536151

About N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44536151) has the molecular formula C29H36F3N3O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44536151
• Molecular Formula: C29H36F3N3O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCCNCc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35N3.C2HF3O2/c1-30(2)20-6-18-28-21-24-9-13-26(14-10-24)27-15-11-25(12-16-27)22-29-19-17-23-7-4-3-5-8-23;3-2(4,5)1(6)7/h3-5,7-16,28-29H,6,17-22H2,1-2H3;(H,6,7)
• InChIKey: VBLQBXNZRMLREX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.36
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',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 44536151) is N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is CN(C)CCCNCc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is VBLQBXNZRMLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3.C2HF3O2/c1-30(2)20-6-18-28-21-24-9-13-26(14-10-24)27-15-11-25(12-16-27)22-29-19-17-23-7-4-3-5-8-23;3-2(4,5)1(6)7/h3-5,7-16,28-29H,6,17-22H2,1-2H3;(H,6,7).

What are the key properties of N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?

N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 515.62 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).