2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

C27H27Cl2N3O2 — CID 162444675

About 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (PubChem CID 162444675) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
• PubChem CID: 162444675
• Molecular Formula: C27H27Cl2N3O2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
• SMILES: COc1cccc(CNCCCNc2ccnc3cc(Cc4c(Cl)cccc4Cl)ccc23)c1O
• InChI: InChI=1S/C27H27Cl2N3O2/c1-34-26-8-2-5-19(27(26)33)17-30-12-4-13-31-24-11-14-32-25-16-18(9-10-20(24)25)15-21-22(28)6-3-7-23(21)29/h2-3,5-11,14,16,30,33H,4,12-13,15,17H2,1H3,(H,31,32)
• InChIKey: MZCSWZAKRVCBSF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 66.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?

The IUPAC name of 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (CID 162444675) is 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.

What is the SMILES notation for 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?

The canonical SMILES for 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is COc1cccc(CNCCCNc2ccnc3cc(Cc4c(Cl)cccc4Cl)ccc23)c1O.

What is the InChIKey of 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?

The InChIKey is MZCSWZAKRVCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-34-26-8-2-5-19(27(26)33)17-30-12-4-13-31-24-11-14-32-25-16-18(9-10-20(24)25)15-21-22(28)6-3-7-23(21)29/h2-3,5-11,14,16,30,33H,4,12-13,15,17H2,1H3,(H,31,32).

What are the key properties of 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?

2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol has a molecular weight of 496.44 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 162444675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).