1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine

C18H22BrNO — CID 63533904

IUPAC1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3
InChIKeyAGOLDGIPDOIRCE-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.56
Rot. Bonds3

About 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine

1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine (PubChem CID 63533904) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
PubChem CID63533904
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3
InChIKeyAGOLDGIPDOIRCE-UHFFFAOYSA-N
XLogP5.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-tert-butylphenoxy)-3-fluorophenyl]ethanamine
CID 43103758
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
2-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]benzamide
CID 78937730
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107712752
N-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]acetamide
CID 62913100
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496
(1R)-1-[3-bromo-4-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102982249
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine (CID 63533904) is 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine is CC(N)c1ccc(Oc2ccccc2C(C)(C)C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine?
The InChIKey is AGOLDGIPDOIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(20)13-9-10-17(15(19)11-13)21-16-8-6-5-7-14(16)18(2,3)4/h5-12H,20H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine?
1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.56, 3 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-tert-butylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 63533904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).