1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine

C16H17BrClNO — CID 43285711

IUPAC1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-3-19-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyVUXALFOXCQIVSZ-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.57
Rot. Bonds5

About 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine

1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine (PubChem CID 43285711) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
PubChem CID43285711
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-3-19-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3
InChIKeyVUXALFOXCQIVSZ-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64720013
1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63533186
1-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63532281
1-[4-(5-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 114673824
N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 79166444
1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64721082
1-[4-(2-bromophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63533897
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910
1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 82956082
1-[4-(2,5-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 43285455
1-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]-N-ethylethanamine
CID 64600992
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine (CID 43285711) is 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Oc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine?
The InChIKey is VUXALFOXCQIVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-3-19-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h4-11,19H,3H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine?
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine has a molecular weight of 354.68 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 43285711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).