1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol

C28H42Cl2N2O3 — CID 67825238

About 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol

1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol (PubChem CID 67825238) has the molecular formula C28H42Cl2N2O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol
• PubChem CID: 67825238
• Molecular Formula: C28H42Cl2N2O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol
• SMILES: CCCOCCCCOCCCCCC(Cc1ccccc1)NCC(O)c1cc(Cl)c(N)c(Cl)c1
• InChI: InChI=1S/C28H42Cl2N2O3/c1-2-14-34-16-9-10-17-35-15-8-4-7-13-24(18-22-11-5-3-6-12-22)32-21-27(33)23-19-25(29)28(31)26(30)20-23/h3,5-6,11-12,19-20,24,27,32-33H,2,4,7-10,13-18,21,31H2,1H3
• InChIKey: VINYPFOOYAGSRF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 76.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol?

The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol (CID 67825238) is 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol.

What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol?

The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol is CCCOCCCCOCCCCCC(Cc1ccccc1)NCC(O)c1cc(Cl)c(N)c(Cl)c1.

What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol?

The InChIKey is VINYPFOOYAGSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42Cl2N2O3/c1-2-14-34-16-9-10-17-35-15-8-4-7-13-24(18-22-11-5-3-6-12-22)32-21-27(33)23-19-25(29)28(31)26(30)20-23/h3,5-6,11-12,19-20,24,27,32-33H,2,4,7-10,13-18,21,31H2,1H3.

What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol?

1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol has a molecular weight of 525.56 g/mol, XLogP of 6.59, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-3,5-dichlorophenyl)-2-[[1-phenyl-7-(4-propoxybutoxy)heptan-2-yl]amino]ethanol is sourced from PubChem (CID 67825238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).