1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol

C28H36Cl2N2O3 — CID 70397332

About 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol

1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol (PubChem CID 70397332) has the molecular formula C28H36Cl2N2O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol.

Molecular Properties

• Compound Name: 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol
• PubChem CID: 70397332
• Molecular Formula: C28H36Cl2N2O3
• Molecular Weight: 519.51 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol
• SMILES: COc1ccc2cc(CCCOCCCCCCNCC(O)c3cc(Cl)cc(Cl)c3N)ccc2c1
• InChI: InChI=1S/C28H36Cl2N2O3/c1-34-24-11-10-21-15-20(8-9-22(21)16-24)7-6-14-35-13-5-3-2-4-12-32-19-27(33)25-17-23(29)18-26(30)28(25)31/h8-11,15-18,27,32-33H,2-7,12-14,19,31H2,1H3
• InChIKey: FJMROHYMNFPSOJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 76.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	6.57
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-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol?

The IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol (CID 70397332) is 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol.

What is the SMILES notation for 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol?

The canonical SMILES for 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol is COc1ccc2cc(CCCOCCCCCCNCC(O)c3cc(Cl)cc(Cl)c3N)ccc2c1.

What is the InChIKey of 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol?

The InChIKey is FJMROHYMNFPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O3/c1-34-24-11-10-21-15-20(8-9-22(21)16-24)7-6-14-35-13-5-3-2-4-12-32-19-27(33)25-17-23(29)18-26(30)28(25)31/h8-11,15-18,27,32-33H,2-7,12-14,19,31H2,1H3.

What are the key properties of 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol?

1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol has a molecular weight of 519.51 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol is sourced from PubChem (CID 70397332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).