N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C20H27BrCl4N2O2 — CID 17056886

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

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17056886) has the molecular formula C20H27BrCl4N2O2 and a molecular weight of 549.16 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
• PubChem CID: 17056886
• Molecular Formula: C20H27BrCl4N2O2
• Molecular Weight: 549.16 g/mol
• Exact Mass: 546.00
• IUPAC Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
• SMILES: COc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl.Cl
• InChI: InChI=1S/C20H25BrCl2N2O2.2ClH/c1-25(2)8-4-7-24-12-15-9-16(21)20(19(11-15)26-3)27-13-14-5-6-17(22)18(23)10-14;;/h5-6,9-11,24H,4,7-8,12-13H2,1-3H3;2*1H
• InChIKey: WFKJIXAWVXPLPB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	6.23
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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?

The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 17056886) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

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

The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is COc1cc(CNCCCN(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl.Cl.

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

The InChIKey is WFKJIXAWVXPLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrCl2N2O2.2ClH/c1-25(2)8-4-7-24-12-15-9-16(21)20(19(11-15)26-3)27-13-14-5-6-17(22)18(23)10-14;;/h5-6,9-11,24H,4,7-8,12-13H2,1-3H3;2*1H.

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

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 549.16 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17056886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).