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

C16H18BrFN2O — CID 81315335

IUPACN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2cc(F)cc(Br)c2)nc1
InChIInChI=1S/C16H18BrFN2O/c1-2-5-19-9-12-3-4-15(20-10-12)11-21-16-7-13(17)6-14(18)8-16/h3-4,6-8,10,19H,2,5,9,11H2,1H3
InChIKeyCATGREKZTIRJSY-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.06
Rot. Bonds7

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

N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 81315335) 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]-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine
PubChem CID81315335
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC NameN-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COc2cc(F)cc(Br)c2)nc1
InChIInChI=1S/C16H18BrFN2O/c1-2-5-19-9-12-3-4-15(20-10-12)11-21-16-7-13(17)6-14(18)8-16/h3-4,6-8,10,19H,2,5,9,11H2,1H3
InChIKeyCATGREKZTIRJSY-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)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908526
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
N-[[6-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]-3-pyridinyl]methyl]propan-1-amine
CID 81342161
N-[[6-(3-bromo-5-fluorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 81326466
N-[[4-(3-bromo-5-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81326386
N-[[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796088
N-[[6-[2-(2-methylpropoxy)ethoxymethyl]-3-pyridinyl]methyl]propan-1-amine
CID 106450090
N-[[5-[(5-bromo-3-pyridinyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 104796391
N-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500958
N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62453982

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine (CID 81315335) is N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(COc2cc(F)cc(Br)c2)nc1.
What is the InChIKey of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is CATGREKZTIRJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-2-5-19-9-12-3-4-15(20-10-12)11-21-16-7-13(17)6-14(18)8-16/h3-4,6-8,10,19H,2,5,9,11H2,1H3.
What are the key properties of N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine?
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-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]-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 81315335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).