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

C16H17BrFNO — CID 43283161

IUPACN-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-9-19-11-12-3-4-13(17)10-16(12)20-15-7-5-14(18)6-8-15/h3-8,10,19H,2,9,11H2,1H3
InChIKeyRJJAAITXUZAJMT-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.88
Rot. Bonds6

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

N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43283161) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
PubChem CID43283161
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-9-19-11-12-3-4-13(17)10-16(12)20-15-7-5-14(18)6-8-15/h3-8,10,19H,2,9,11H2,1H3
InChIKeyRJJAAITXUZAJMT-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.88
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

N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283242
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
4-bromo-1-(bromomethyl)-2-(4-fluorophenoxy)benzene
CID 107087063
N-[[4-(4-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81250354
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[4-bromo-2-(4-chlorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63552735
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552178
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
N-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314185
N-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine (CID 43283161) is N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Oc1ccc(F)cc1.
What is the InChIKey of N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is RJJAAITXUZAJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-9-19-11-12-3-4-13(17)10-16(12)20-15-7-5-14(18)6-8-15/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).