3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride

C35H38Cl3F3N2O — CID 87755527

About 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride

3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride (PubChem CID 87755527) has the molecular formula C35H38Cl3F3N2O and a molecular weight of 666.06 g/mol. Its IUPAC name is 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride
• PubChem CID: 87755527
• Molecular Formula: C35H38Cl3F3N2O
• Molecular Weight: 666.06 g/mol
• Exact Mass: 664.20
• IUPAC Name: 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride
• SMILES: Cl.Cl.NC(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)C1CC1
• InChI: InChI=1S/C35H36ClF3N2O.2ClH/c36-33-29(15-8-17-32(33)35(37,38)39)23-41(24-31(25-10-3-1-4-11-25)26-12-5-2-6-13-26)20-9-21-42-30-16-7-14-28(22-30)34(40)27-18-19-27;;/h1-8,10-17,22,27,31,34H,9,18-21,23-24,40H2;2*1H
• InChIKey: HRADFWGSRFFTQP-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.06
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
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 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride?

The IUPAC name of 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride (CID 87755527) is 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride.

What is the SMILES notation for 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride?

The canonical SMILES for 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride is Cl.Cl.NC(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)C1CC1.

What is the InChIKey of 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride?

The InChIKey is HRADFWGSRFFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF3N2O.2ClH/c36-33-29(15-8-17-32(33)35(37,38)39)23-41(24-31(25-10-3-1-4-11-25)26-12-5-2-6-13-26)20-9-21-42-30-16-7-14-28(22-30)34(40)27-18-19-27;;/h1-8,10-17,22,27,31,34H,9,18-21,23-24,40H2;2*1H.

What are the key properties of 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride?

3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride has a molecular weight of 666.06 g/mol, XLogP of 9.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 87755527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).