N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine

C29H36F3N3OS — CID 89281006

About N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine

N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine (PubChem CID 89281006) has the molecular formula C29H36F3N3OS and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine.

Molecular Properties

• Compound Name: N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine
• PubChem CID: 89281006
• Molecular Formula: C29H36F3N3OS
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine
• SMILES: CCCN(S)c1cc(CNC(c2ccccc2)C(F)(F)F)cc(COCC(C)(N)Cc2ccccc2)c1
• InChI: InChI=1S/C29H36F3N3OS/c1-3-14-35(37)26-16-23(19-34-27(29(30,31)32)25-12-8-5-9-13-25)15-24(17-26)20-36-21-28(2,33)18-22-10-6-4-7-11-22/h4-13,15-17,27,34,37H,3,14,18-21,33H2,1-2H3
• InChIKey: KUACEQLSBWTKKG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 50.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine?

The IUPAC name of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine (CID 89281006) is N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine.

What is the SMILES notation for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine?

The canonical SMILES for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine is CCCN(S)c1cc(CNC(c2ccccc2)C(F)(F)F)cc(COCC(C)(N)Cc2ccccc2)c1.

What is the InChIKey of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine?

The InChIKey is KUACEQLSBWTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3OS/c1-3-14-35(37)26-16-23(19-34-27(29(30,31)32)25-12-8-5-9-13-25)15-24(17-26)20-36-21-28(2,33)18-22-10-6-4-7-11-22/h4-13,15-17,27,34,37H,3,14,18-21,33H2,1-2H3.

What are the key properties of N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine?

N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine has a molecular weight of 531.69 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]-N-propylthiohydroxylamine is sourced from PubChem (CID 89281006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).