N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine

C17H19Br2NO — CID 63478861

IUPACN-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine
SMILESCC(NCCCOc1ccccc1)c1ccc(Br)cc1Br
InChIInChI=1S/C17H19Br2NO/c1-13(16-9-8-14(18)12-17(16)19)20-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11H2,1H3
InChIKeyGBPQZOIYFPPBEY-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.33
Rot. Bonds7

About N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine

N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine (PubChem CID 63478861) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine
PubChem CID63478861
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine
SMILESCC(NCCCOc1ccccc1)c1ccc(Br)cc1Br
InChIInChI=1S/C17H19Br2NO/c1-13(16-9-8-14(18)12-17(16)19)20-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11H2,1H3
InChIKeyGBPQZOIYFPPBEY-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.33
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-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336
1-(2,4-dibromophenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 55193521
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81390396
(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81378313
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
N-[1-(2,4-dibromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60781144
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine (CID 63478861) is N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine is CC(NCCCOc1ccccc1)c1ccc(Br)cc1Br.
What is the InChIKey of N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is GBPQZOIYFPPBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-13(16-9-8-14(18)12-17(16)19)20-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12-13,20H,5,10-11H2,1H3.
What are the key properties of N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine?
N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 413.15 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 63478861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).