N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine

C21H26BrCl2NO3 — CID 17209125

About N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 17209125) has the molecular formula C21H26BrCl2NO3 and a molecular weight of 491.25 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
• PubChem CID: 17209125
• Molecular Formula: C21H26BrCl2NO3
• Molecular Weight: 491.25 g/mol
• Exact Mass: 489.05
• IUPAC Name: N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
• SMILES: COc1cc(CNCCCOC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H26BrCl2NO3/c1-14(2)27-8-4-7-25-12-16-9-17(22)21(20(11-16)26-3)28-13-15-5-6-18(23)19(24)10-15/h5-6,9-11,14,25H,4,7-8,12-13H2,1-3H3
• InChIKey: SBTSUHMFLUEVJR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.25
LogP ≤ 5	6.25
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]-3-propan-2-yloxypropan-1-amine?

The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine (CID 17209125) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine.

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

The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine is COc1cc(CNCCCOC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is SBTSUHMFLUEVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrCl2NO3/c1-14(2)27-8-4-7-25-12-16-9-17(22)21(20(11-16)26-3)28-13-15-5-6-18(23)19(24)10-15/h5-6,9-11,14,25H,4,7-8,12-13H2,1-3H3.

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

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 491.25 g/mol, XLogP of 6.25, 11 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]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 17209125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).