N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine

C16H18BrFN2O — CID 106908526

IUPACN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C16H18BrFN2O/c1-2-6-19-10-14-4-3-5-15(20-14)11-21-16-8-12(17)7-13(18)9-16/h3-5,7-9,19H,2,6,10-11H2,1H3
InChIKeyQJRBWILCMFXYAT-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.06
Rot. Bonds7

About N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine

N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine (PubChem CID 106908526) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
PubChem CID106908526
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC NameN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C16H18BrFN2O/c1-2-6-19-10-14-4-3-5-15(20-14)11-21-16-8-12(17)7-13(18)9-16/h3-5,7-9,19H,2,6,10-11H2,1H3
InChIKeyQJRBWILCMFXYAT-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.06
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-[[6-(3-bromo-5-fluorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 81326466
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine
CID 81315335
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]cyclopropanamine
CID 106908528
N-[[6-[(5-fluoro-2-methylphenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908714
N-[[6-[(3,4-dichlorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908243
N-[[6-[(2,3-difluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908315
N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]propan-1-amine
CID 11501840
N-[[2-(3-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 66424301
N-[[6-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908679
N-[[6-[(2,3-dimethylphenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106907958
N-[[6-(3,3,3-trifluoropropoxymethyl)-2-pyridinyl]methyl]propan-1-amine
CID 106908609

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine (CID 106908526) is N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine is CCCNCc1cccc(COc2cc(F)cc(Br)c2)n1.
What is the InChIKey of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is QJRBWILCMFXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-2-6-19-10-14-4-3-5-15(20-14)11-21-16-8-12(17)7-13(18)9-16/h3-5,7-9,19H,2,6,10-11H2,1H3.
What are the key properties of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine?
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 353.24 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 106908526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).