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

C16H26BrNO3 — CID 103181908

IUPAC1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
SMILESCOCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C16H26BrNO3/c1-12-9-15(17)11-14(10-13(2)18)16(12)21-8-7-20-6-4-5-19-3/h9,11,13H,4-8,10,18H2,1-3H3
InChIKeyUWPFXRKINCEUBZ-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.08
Rot. Bonds10

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

1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine (PubChem CID 103181908) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
PubChem CID103181908
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
SMILESCOCCCOCCOc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C16H26BrNO3/c1-12-9-15(17)11-14(10-13(2)18)16(12)21-8-7-20-6-4-5-19-3/h9,11,13H,4-8,10,18H2,1-3H3
InChIKeyUWPFXRKINCEUBZ-UHFFFAOYSA-N
XLogP3.08
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
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-[4-[2-(3-methoxypropoxy)ethoxy]-3,5-dimethylphenyl]propan-2-amine
CID 103181855
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
1-[2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]propan-2-amine
CID 103411586
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine (CID 103181908) is 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine is COCCCOCCOc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine?
The InChIKey is UWPFXRKINCEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-12-9-15(17)11-14(10-13(2)18)16(12)21-8-7-20-6-4-5-19-3/h9,11,13H,4-8,10,18H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine?
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 103181908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).