N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

C27H30F3N3O2 — CID 44536409

About N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536409) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44536409
• Molecular Formula: C27H30F3N3O2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.23
• IUPAC Name: N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3.C2HF3O2/c1-2-13-26-16-20-9-12-25(28-18-20)21-10-7-19(8-11-21)17-27-24-14-22-5-3-4-6-23(22)15-24;3-2(4,5)1(6)7/h3-12,18,24,26-27H,2,13-17H2,1H3;(H,6,7)
• InChIKey: HZBXRJQAMHXYKQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.14
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-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (CID 44536409) is N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is HZBXRJQAMHXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3.C2HF3O2/c1-2-13-26-16-20-9-12-25(28-18-20)21-10-7-19(8-11-21)17-27-24-14-22-5-3-4-6-23(22)15-24;3-2(4,5)1(6)7/h3-12,18,24,26-27H,2,13-17H2,1H3;(H,6,7).

What are the key properties of N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?

N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 485.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).