N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

C19H26BrCl3N2O2 — CID 17294695

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 17294695) has the molecular formula C19H26BrCl3N2O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
• PubChem CID: 17294695
• Molecular Formula: C19H26BrCl3N2O2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 498.02
• IUPAC Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
• SMILES: COc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1.Cl.Cl
• InChI: InChI=1S/C19H24BrClN2O2.2ClH/c1-23(2)9-8-22-12-15-10-17(20)19(18(11-15)24-3)25-13-14-4-6-16(21)7-5-14;;/h4-7,10-11,22H,8-9,12-13H2,1-3H3;2*1H
• InChIKey: OIVJWSROLKNUER-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?

The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 17294695) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?

The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is COc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1.Cl.Cl.

What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?

The InChIKey is OIVJWSROLKNUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClN2O2.2ClH/c1-23(2)9-8-22-12-15-10-17(20)19(18(11-15)24-3)25-13-14-4-6-16(21)7-5-14;;/h4-7,10-11,22H,8-9,12-13H2,1-3H3;2*1H.

What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 500.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).