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

C17H19BrFNO — CID 105407504

IUPACN-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
SMILESCc1ccc(CNC(C)C)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-5-4-12(3)17(8-13)21-14-6-7-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyVTFBSFAQICNYFC-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds5

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

N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine (PubChem CID 105407504) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
PubChem CID105407504
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
SMILESCc1ccc(CNC(C)C)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-5-4-12(3)17(8-13)21-14-6-7-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyVTFBSFAQICNYFC-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 83233350
N-[[3-(2-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105406547
N-[[3-(3,5-dichlorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407067
N-[[6-(3-bromo-4-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 83232522
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169860
N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283633
N-[[3-(2,4-dimethylphenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105406580
N-[[3-(3-fluoro-4-methylphenoxy)-4-methylphenyl]methyl]ethanamine
CID 107169882
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[[5-chloro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169862
N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 81315502

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine (CID 105407504) is N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine is Cc1ccc(CNC(C)C)cc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine?
The InChIKey is VTFBSFAQICNYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(2)20-10-13-5-4-12(3)17(8-13)21-14-6-7-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine?
N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 105407504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).