1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine

C13H15BrN2O2 — CID 113219579

IUPAC1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccno2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-9(15-8-11-5-6-16-18-11)10-3-4-13(17-2)12(14)7-10/h3-7,9,15H,8H2,1-2H3
InChIKeyJZXQYVWGHGUUIJ-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.30
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine (PubChem CID 113219579) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
PubChem CID113219579
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccno2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-9(15-8-11-5-6-16-18-11)10-3-4-13(17-2)12(14)7-10/h3-7,9,15H,8H2,1-2H3
InChIKeyJZXQYVWGHGUUIJ-UHFFFAOYSA-N
XLogP3.30
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
1-(3-bromo-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305921
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
1-(3-bromo-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 43230853
1-(3-bromo-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280036
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine (CID 113219579) is 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine is COc1ccc(C(C)NCc2ccno2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The InChIKey is JZXQYVWGHGUUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(15-8-11-5-6-16-18-11)10-3-4-13(17-2)12(14)7-10/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine has a molecular weight of 311.18 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 113219579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).