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

C17H19BrFNO — CID 83232859

IUPACN-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-4-5-14(9-12(13)2)21-15-6-7-17(19)16(18)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyPAWGBYULOUCYAD-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds6

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

N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine (PubChem CID 83232859) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
PubChem CID83232859
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-4-5-14(9-12(13)2)21-15-6-7-17(19)16(18)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyPAWGBYULOUCYAD-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.19
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-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63552365
N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 83234738
N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 83136673
N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 83233665
N-[[2-fluoro-5-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033006
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221726
N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221727
N-[[4-(4-fluorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 62130842
N-[[4-(2-iodophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63550729
1-[4-(3,4-difluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55038504
N-[[2-(4-fluoro-3-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188621
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine (CID 83232859) is N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(F)c(Br)c2)cc1C.
What is the InChIKey of N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The InChIKey is PAWGBYULOUCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-8-20-11-13-4-5-14(9-12(13)2)21-15-6-7-17(19)16(18)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 83232859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).