N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine

C15H16BrFN2O — CID 83234738

IUPACN-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-6-18-10-11-5-7-19-15(8-11)20-12-3-4-14(17)13(16)9-12/h3-5,7-9,18H,2,6,10H2,1H3
InChIKeyBJKYIKBDJPSCIR-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.28
Rot. Bonds6

About N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine

N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 83234738) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID83234738
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC NameN-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-6-18-10-11-5-7-19-15(8-11)20-12-3-4-14(17)13(16)9-12/h3-5,7-9,18H,2,6,10H2,1H3
InChIKeyBJKYIKBDJPSCIR-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-[(2-phenoxy-4-pyridinyl)methyl]propan-1-amine
CID 62296638
N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine
CID 62295833
N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 83232859
N-[[2-(2-bromo-4-methoxyphenoxy)-4-pyridinyl]methyl]ethanamine
CID 104708297
N-[[2-[(4-bromophenyl)methoxy]-4-pyridinyl]methyl]propan-1-amine
CID 82831459
N-[[2-(3-bromo-5-fluorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 81326230
N-[[2-(1-propan-2-ylpyrazol-4-yl)oxy-4-pyridinyl]methyl]propan-1-amine
CID 116803088
N-[[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[[2-(2-methoxy-4-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 62296337
(1S)-1-[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]ethanol
CID 83234137
(1R)-1-[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]ethanol
CID 83234050
1-[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]ethanol
CID 83234966

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine (CID 83234738) is N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccnc(Oc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is BJKYIKBDJPSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-6-18-10-11-5-7-19-15(8-11)20-12-3-4-14(17)13(16)9-12/h3-5,7-9,18H,2,6,10H2,1H3.
What are the key properties of N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[2-(3-bromo-4-fluorophenoxy)-4-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-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 83234738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).