1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine

C15H13BrCl3NO — CID 63456970

IUPAC1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine
SMILESCC(N)C(Oc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrCl3NO/c1-8(20)15(9-2-4-10(16)5-3-9)21-14-7-12(18)11(17)6-13(14)19/h2-8,15H,20H2,1H3
InChIKeyGPFIEUIBOVWDLP-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.88
Rot. Bonds4

About 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine

1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine (PubChem CID 63456970) has the molecular formula C15H13BrCl3NO and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine
PubChem CID63456970
Molecular FormulaC15H13BrCl3NO
Molecular Weight409.54 g/mol
Exact Mass406.92
IUPAC Name1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine
SMILESCC(N)C(Oc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrCl3NO/c1-8(20)15(9-2-4-10(16)5-3-9)21-14-7-12(18)11(17)6-13(14)19/h2-8,15H,20H2,1H3
InChIKeyGPFIEUIBOVWDLP-UHFFFAOYSA-N
XLogP5.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)propan-2-amine
CID 63461552
1-(4-bromophenyl)-1-(3-chloro-4-fluorophenoxy)propan-2-amine
CID 63877779
1-(4-bromophenyl)-1-(4-chloro-3-fluorophenoxy)propan-2-amine
CID 82716945
1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
CID 107656076
1-(4-bromophenyl)-1-(3-fluorophenoxy)propan-2-amine
CID 55015652
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496
1-(5-bromo-2-fluorophenoxy)-1-pyridin-4-ylpropan-2-amine
CID 114671825
1-(2-chloro-4-methylphenoxy)-1-(3-chlorophenyl)propan-2-amine
CID 62669709
1-(4-bromophenyl)-1-cyclobutyloxypropan-2-amine
CID 62115258
4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid
CID 126713985
1-(5-bromo-2-methylphenoxy)-1-pyridin-3-ylpropan-2-amine
CID 107283449
1-(4-bromophenyl)-1-(cyclohexylmethoxy)propan-2-amine
CID 62382192

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine (CID 63456970) is 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine is CC(N)C(Oc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine?
The InChIKey is GPFIEUIBOVWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl3NO/c1-8(20)15(9-2-4-10(16)5-3-9)21-14-7-12(18)11(17)6-13(14)19/h2-8,15H,20H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine?
1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine has a molecular weight of 409.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine is sourced from PubChem (CID 63456970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).