1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine

C16H17Br2NO — CID 64720013

IUPAC1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/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
InChIKeyAVDPFTCYMLBPPI-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.67
Rot. Bonds5

About 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine

1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine (PubChem CID 64720013) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
PubChem CID64720013
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/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
InChIKeyAVDPFTCYMLBPPI-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64721082
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 107284790
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
1-[4-(2,5-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 43285455
1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 79167955
1-[3-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 79167858
N-ethyl-1-(4-phenoxyphenyl)ethanamine
CID 43285534
N-ethyl-1-[4-(2-iodophenoxy)phenyl]ethanamine
CID 43479753
1-[2-(2-bromo-4-methoxyphenoxy)-4-pyridinyl]-N-ethylethanamine
CID 104707882
1-[4-bromo-2-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 82954499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine (CID 64720013) is 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Oc2ccc(Br)cc2Br)cc1.
What is the InChIKey of 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine?
The InChIKey is AVDPFTCYMLBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/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-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine?
1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine has a molecular weight of 399.13 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 64720013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).