1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine

C15H24BrNO2 — CID 106455680

IUPAC1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
SMILESCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H24BrNO2/c1-4-5-18-6-7-19-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3
InChIKeyZMICHWYRPAERNV-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.45
Rot. Bonds8

About 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine (PubChem CID 106455680) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
PubChem CID106455680
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
SMILESCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C15H24BrNO2/c1-4-5-18-6-7-19-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3
InChIKeyZMICHWYRPAERNV-UHFFFAOYSA-N
XLogP3.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.45
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-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
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-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine (CID 106455680) is 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine is CCCOCCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine?
The InChIKey is ZMICHWYRPAERNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-5-18-6-7-19-15-11(2)8-14(16)10-13(15)9-12(3)17/h8,10,12H,4-7,9,17H2,1-3H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine has a molecular weight of 330.27 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 106455680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).