1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine

C16H26BrNO2 — CID 115962897

IUPAC1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
SMILESCCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C16H26BrNO2/c1-4-5-6-19-7-8-20-16-12(2)9-15(17)11-14(16)10-13(3)18/h9,11,13H,4-8,10,18H2,1-3H3
InChIKeyXUVYQMVWGRAVCA-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.84
Rot. Bonds9

About 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine

1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine (PubChem CID 115962897) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
PubChem CID115962897
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
SMILESCCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C16H26BrNO2/c1-4-5-6-19-7-8-20-16-12(2)9-15(17)11-14(16)10-13(3)18/h9,11,13H,4-8,10,18H2,1-3H3
InChIKeyXUVYQMVWGRAVCA-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.84
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-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[3-bromo-2-(2-butoxyethoxy)phenyl]propan-2-amine
CID 61483612
1-[2-(2-butoxyethoxy)-3,5-dichlorophenyl]propan-2-amine
CID 61483531

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine (CID 115962897) is 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine is CCCCOCCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine?
The InChIKey is XUVYQMVWGRAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-4-5-6-19-7-8-20-16-12(2)9-15(17)11-14(16)10-13(3)18/h9,11,13H,4-8,10,18H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine?
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 115962897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).