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

C19H23BrCl2N2O2 — CID 17056925

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

N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 17056925) has the molecular formula C19H23BrCl2N2O2 and a molecular weight of 462.22 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
• PubChem CID: 17056925
• Molecular Formula: C19H23BrCl2N2O2
• Molecular Weight: 462.22 g/mol
• Exact Mass: 460.03
• IUPAC Name: N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
• SMILES: CNCCCNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C19H23BrCl2N2O2/c1-23-6-3-7-24-11-14-8-15(20)19(18(10-14)25-2)26-12-13-4-5-16(21)17(22)9-13/h4-5,8-10,23-24H,3,6-7,11-12H2,1-2H3
• InChIKey: DRMJLUWTACJSKN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 42.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.22
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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-methylpropane-1,3-diamine?

The IUPAC name of N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine (CID 17056925) is N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine.

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

The canonical SMILES for N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.

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

The InChIKey is DRMJLUWTACJSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrCl2N2O2/c1-23-6-3-7-24-11-14-8-15(20)19(18(10-14)25-2)26-12-13-4-5-16(21)17(22)9-13/h4-5,8-10,23-24H,3,6-7,11-12H2,1-2H3.

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

N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 462.22 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 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-methylpropane-1,3-diamine is sourced from PubChem (CID 17056925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).