1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine

C17H20BrNO — CID 115402372

IUPAC1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C(C)N)cc1
InChIInChI=1S/C17H20BrNO/c1-11(2)16-10-14(18)6-9-17(16)20-15-7-4-13(5-8-15)12(3)19/h4-12H,19H2,1-3H3
InChIKeyHLPHTUMSGVAJSC-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.38
Rot. Bonds4

About 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine

1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine (PubChem CID 115402372) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
PubChem CID115402372
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C(C)N)cc1
InChIInChI=1S/C17H20BrNO/c1-11(2)16-10-14(18)6-9-17(16)20-15-7-4-13(5-8-15)12(3)19/h4-12H,19H2,1-3H3
InChIKeyHLPHTUMSGVAJSC-UHFFFAOYSA-N
XLogP5.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[4-(4-bromo-2-methylphenoxy)phenyl]ethanamine
CID 78938448
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 115402371
1-[5-(4-bromo-2-propan-2-ylphenoxy)-2-pyridinyl]ethanamine
CID 83123632
4-(4-bromo-2-propan-2-ylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115402282
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanamine
CID 82975717
1-[4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)phenyl]ethanamine
CID 43352001
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
CID 104613352
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404
1-[2-(4-bromo-2-propan-2-ylphenoxy)phenyl]propan-2-amine
CID 115402935

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine (CID 115402372) is 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine is CC(C)c1cc(Br)ccc1Oc1ccc(C(C)N)cc1.
What is the InChIKey of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine?
The InChIKey is HLPHTUMSGVAJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-11(2)16-10-14(18)6-9-17(16)20-15-7-4-13(5-8-15)12(3)19/h4-12H,19H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine?
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine has a molecular weight of 334.26 g/mol, XLogP of 5.38, 4 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-propan-2-ylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 115402372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).