1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine

C15H15BrClNO — CID 83140873

IUPAC1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine
SMILESCc1cc(Oc2ccc(C(C)N)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-7-11(4-6-14(9)16)19-12-3-5-13(10(2)18)15(17)8-12/h3-8,10H,18H2,1-2H3
InChIKeyKPXYXRXRCJBQJA-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.22
Rot. Bonds3

About 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine

1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine (PubChem CID 83140873) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine
PubChem CID83140873
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine
SMILESCc1cc(Oc2ccc(C(C)N)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-7-11(4-6-14(9)16)19-12-3-5-13(10(2)18)15(17)8-12/h3-8,10H,18H2,1-2H3
InChIKeyKPXYXRXRCJBQJA-UHFFFAOYSA-N
XLogP5.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanamine
CID 107169559
1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]ethanamine
CID 64719767
1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
CID 83140379
1-[2-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102982281
1-[4-(4-butylphenoxy)-2-chlorophenyl]ethanamine
CID 115492766
1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
CID 81495777
4-(4-bromo-3-methylphenoxy)-2-chlorobenzenecarboximidamide
CID 83140790
1-[2-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethanamine
CID 114069448
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
1-[2-(4-chloro-3-methylphenoxy)phenyl]ethanamine
CID 43094702
1-(2-chloro-4-pentan-2-yloxyphenyl)ethanamine
CID 102982374
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine?
The IUPAC name of 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine (CID 83140873) is 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine is Cc1cc(Oc2ccc(C(C)N)c(Cl)c2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine?
The InChIKey is KPXYXRXRCJBQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-7-11(4-6-14(9)16)19-12-3-5-13(10(2)18)15(17)8-12/h3-8,10H,18H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine?
1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine has a molecular weight of 340.65 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine is sourced from PubChem (CID 83140873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).