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

C15H15BrClNO — CID 83140379

IUPAC1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
SMILESCc1cc(Oc2ccc(C(C)N)cc2Cl)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-7-12(4-5-13(9)16)19-15-6-3-11(10(2)18)8-14(15)17/h3-8,10H,18H2,1-2H3
InChIKeyCZJVTGWEOQINKS-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.22
Rot. Bonds3

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

1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine (PubChem CID 83140379) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
PubChem CID83140379
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
SMILESCc1cc(Oc2ccc(C(C)N)cc2Cl)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-7-12(4-5-13(9)16)19-15-6-3-11(10(2)18)8-14(15)17/h3-8,10H,18H2,1-2H3
InChIKeyCZJVTGWEOQINKS-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-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 65200927
(1S)-1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 79004867
1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine
CID 83140873
(1S)-1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938383
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine
CID 78944267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine?
The IUPAC name of 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine (CID 83140379) is 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine is Cc1cc(Oc2ccc(C(C)N)cc2Cl)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine?
The InChIKey is CZJVTGWEOQINKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-7-12(4-5-13(9)16)19-15-6-3-11(10(2)18)8-14(15)17/h3-8,10H,18H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine?
1-[4-(4-bromo-3-methylphenoxy)-3-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)-3-chlorophenyl]ethanamine is sourced from PubChem (CID 83140379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).