N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine

C22H27BrCl2N2O3 — CID 66538131

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 66538131) has the molecular formula C22H27BrCl2N2O3 and a molecular weight of 518.28 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
• PubChem CID: 66538131
• Molecular Formula: C22H27BrCl2N2O3
• Molecular Weight: 518.28 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
• SMILES: COc1cc(CNCCCN2CCOCC2)c(Br)cc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H27BrCl2N2O3/c1-28-21-12-16(14-26-6-3-7-27-8-10-29-11-9-27)18(23)13-22(21)30-15-17-19(24)4-2-5-20(17)25/h2,4-5,12-13,26H,3,6-11,14-15H2,1H3
• InChIKey: JUBASBNQXNVSCI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.28
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 66538131) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine.

What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine is COc1cc(CNCCCN2CCOCC2)c(Br)cc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

The InChIKey is JUBASBNQXNVSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrCl2N2O3/c1-28-21-12-16(14-26-6-3-7-27-8-10-29-11-9-27)18(23)13-22(21)30-15-17-19(24)4-2-5-20(17)25/h2,4-5,12-13,26H,3,6-11,14-15H2,1H3.

What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine?

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 518.28 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 66538131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).