1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine

C13H20BrNO — CID 62910865

IUPAC1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
SMILESCCC(C)(C)Oc1ccc(C(C)N)cc1Br
InChIInChI=1S/C13H20BrNO/c1-5-13(3,4)16-12-7-6-10(9(2)15)8-11(12)14/h6-9H,5,15H2,1-4H3
InChIKeyOIMQXHMRPGEVFP-UHFFFAOYSA-N
MW286.21 g/mol
LogP4.04
Rot. Bonds4

About 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine

1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine (PubChem CID 62910865) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
PubChem CID62910865
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine
SMILESCCC(C)(C)Oc1ccc(C(C)N)cc1Br
InChIInChI=1S/C13H20BrNO/c1-5-13(3,4)16-12-7-6-10(9(2)15)8-11(12)14/h6-9H,5,15H2,1-4H3
InChIKeyOIMQXHMRPGEVFP-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine (CID 62910865) is 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine is CCC(C)(C)Oc1ccc(C(C)N)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine?
The InChIKey is OIMQXHMRPGEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-5-13(3,4)16-12-7-6-10(9(2)15)8-11(12)14/h6-9H,5,15H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine?
1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine has a molecular weight of 286.21 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methylbutan-2-yloxy)phenyl]ethanamine is sourced from PubChem (CID 62910865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).