1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine

C15H23Br2NO2 — CID 107739872

IUPAC1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)c(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-10(18)7-11-8-12(16)14(13(17)9-11)19-5-6-20-15(2,3)4/h8-10H,5-7,18H2,1-4H3
InChIKeyLBWJEFRMZVGQGL-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.30
Rot. Bonds6

About 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine

1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine (PubChem CID 107739872) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
PubChem CID107739872
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC Name1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)c(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-10(18)7-11-8-12(16)14(13(17)9-11)19-5-6-20-15(2,3)4/h8-10H,5-7,18H2,1-4H3
InChIKeyLBWJEFRMZVGQGL-UHFFFAOYSA-N
XLogP4.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 112591169
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethylpropanamide
CID 107739892
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390
3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-2-methylpropanamide
CID 107739856
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 60906355
[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590025
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine
CID 101327185
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 112591165
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine (CID 107739872) is 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine is CC(N)Cc1cc(Br)c(OCCOC(C)(C)C)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine?
The InChIKey is LBWJEFRMZVGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-10(18)7-11-8-12(16)14(13(17)9-11)19-5-6-20-15(2,3)4/h8-10H,5-7,18H2,1-4H3.
What are the key properties of 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine?
1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine has a molecular weight of 409.16 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine is sourced from PubChem (CID 107739872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).