N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

C28H31F2N3 — CID 59323256

About N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (PubChem CID 59323256) has the molecular formula C28H31F2N3 and a molecular weight of 447.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
• PubChem CID: 59323256
• Molecular Formula: C28H31F2N3
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.25
• IUPAC Name: N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
• SMILES: Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc(NC3CC3)cc2)cc1
• InChI: InChI=1S/C28H31F2N3/c29-24-6-1-20(2-7-24)15-28-17-23-16-25(30)8-5-22(23)19-33(28)14-13-31-18-21-3-9-26(10-4-21)32-27-11-12-27/h1-10,16,27-28,31-32H,11-15,17-19H2
• InChIKey: TUOHQDZMLRWNSH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?

The IUPAC name of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (CID 59323256) is N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.

What is the SMILES notation for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?

The canonical SMILES for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc(NC3CC3)cc2)cc1.

What is the InChIKey of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?

The InChIKey is TUOHQDZMLRWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3/c29-24-6-1-20(2-7-24)15-28-17-23-16-25(30)8-5-22(23)19-33(28)14-13-31-18-21-3-9-26(10-4-21)32-27-11-12-27/h1-10,16,27-28,31-32H,11-15,17-19H2.

What are the key properties of N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?

N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline has a molecular weight of 447.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 59323256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).