N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine

C15H16BrFN2O — CID 81326386

IUPACN-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-4-18-9-11-10-19-5-3-15(11)20-14-7-12(16)6-13(17)8-14/h3,5-8,10,18H,2,4,9H2,1H3
InChIKeyKVKDZFVZAFLJNU-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.28
Rot. Bonds6

About N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine

N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 81326386) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID81326386
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC NameN-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-4-18-9-11-10-19-5-3-15(11)20-14-7-12(16)6-13(17)8-14/h3,5-8,10,18H,2,4,9H2,1H3
InChIKeyKVKDZFVZAFLJNU-UHFFFAOYSA-N
XLogP4.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.28
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

N-[[4-(3,4-dimethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81251065
N-[[4-(3-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81251291
N-[[4-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]methyl]propan-1-amine
CID 81250184
N-[[4-(4-propylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81253728
N-[[3-(3-bromo-5-fluorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 105075842
N-[[4-(2,3-difluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81250606
N-[[6-(3-bromo-5-fluorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 81326466
N-[(4-ethoxy-3-pyridinyl)methyl]propan-1-amine
CID 81253184
N-[[4-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81253689
N-[[4-[(3-bromophenyl)methoxy]-3-pyridinyl]methyl]propan-1-amine
CID 82832297
N-[[4-[(5-bromo-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 81250685
N-[[2-(3-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283339

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine (CID 81326386) is N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnccc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is KVKDZFVZAFLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-4-18-9-11-10-19-5-3-15(11)20-14-7-12(16)6-13(17)8-14/h3,5-8,10,18H,2,4,9H2,1H3.
What are the key properties of N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 339.21 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 81326386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).