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

C17H19BrClNO — CID 63533186

IUPAC1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2C)c(Cl)c1
InChIInChI=1S/C17H19BrClNO/c1-4-20-12(3)13-5-7-17(15(19)10-13)21-16-8-6-14(18)9-11(16)2/h5-10,12,20H,4H2,1-3H3
InChIKeyFOFOGPQWJJTQBZ-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.87
Rot. Bonds5

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

1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine (PubChem CID 63533186) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine
PubChem CID63533186
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ccc(Br)cc2C)c(Cl)c1
InChIInChI=1S/C17H19BrClNO/c1-4-20-12(3)13-5-7-17(15(19)10-13)21-16-8-6-14(18)9-11(16)2/h5-10,12,20H,4H2,1-3H3
InChIKeyFOFOGPQWJJTQBZ-UHFFFAOYSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63532281
1-[4-(5-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 114673824
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910
1-[4-(2-bromophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63533897
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
1-[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982259
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 107284790
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
1-[5-bromo-2-(2,4-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 82956465
1-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]-N-ethylethanamine
CID 64600992
1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64720013

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine (CID 63533186) is 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine is CCNC(C)c1ccc(Oc2ccc(Br)cc2C)c(Cl)c1.
What is the InChIKey of 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine?
The InChIKey is FOFOGPQWJJTQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-4-20-12(3)13-5-7-17(15(19)10-13)21-16-8-6-14(18)9-11(16)2/h5-10,12,20H,4H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine?
1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine has a molecular weight of 368.70 g/mol, XLogP of 5.87, 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-methylphenoxy)-3-chlorophenyl]-N-ethylethanamine is sourced from PubChem (CID 63533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).