2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine

C14H21BrFNO — CID 55078029

IUPAC2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Oc1ccc(F)cc1Br)C(C)C
InChIInChI=1S/C14H21BrFNO/c1-4-7-17-9-14(10(2)3)18-13-6-5-11(16)8-12(13)15/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyZBVLYPLYKAXXOI-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.99
Rot. Bonds7

About 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine

2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine (PubChem CID 55078029) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine
PubChem CID55078029
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Oc1ccc(F)cc1Br)C(C)C
InChIInChI=1S/C14H21BrFNO/c1-4-7-17-9-14(10(2)3)18-13-6-5-11(16)8-12(13)15/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyZBVLYPLYKAXXOI-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-methylphenoxy)-3-methyl-N-propylbutan-1-amine
CID 107286248
2-(2-bromo-4-methylphenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62460334
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 83045564
4-(2-bromo-4-fluorophenoxy)-N-propylbutan-1-amine
CID 62450934
3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63497031
3-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62454475
2-(2,4-difluorophenoxy)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62449645
N-[[6-(2-bromo-4-fluorophenoxy)pyridazin-3-yl]methyl]propan-1-amine
CID 62297084
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360
N-ethyl-2-(2-fluorophenoxy)-3-methylbutan-1-amine
CID 62454913
3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
2-(3-methoxyphenoxy)-3-methyl-N-propylbutan-1-amine
CID 62454884

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine (CID 55078029) is 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine is CCCNCC(Oc1ccc(F)cc1Br)C(C)C.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine?
The InChIKey is ZBVLYPLYKAXXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-4-7-17-9-14(10(2)3)18-13-6-5-11(16)8-12(13)15/h5-6,8,10,14,17H,4,7,9H2,1-3H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine?
2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 55078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).