[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine

C14H17BrN2O2 — CID 115402782

IUPAC[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
SMILESCC(C)c1cc(Br)ccc1OCc1cc(CN)no1
InChIInChI=1S/C14H17BrN2O2/c1-9(2)13-5-10(15)3-4-14(13)18-8-12-6-11(7-16)17-19-12/h3-6,9H,7-8,16H2,1-2H3
InChIKeyAJAJBIKAAMDSMA-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.60
Rot. Bonds5

About [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine

[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine (PubChem CID 115402782) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
PubChem CID115402782
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
SMILESCC(C)c1cc(Br)ccc1OCc1cc(CN)no1
InChIInChI=1S/C14H17BrN2O2/c1-9(2)13-5-10(15)3-4-14(13)18-8-12-6-11(7-16)17-19-12/h3-6,9H,7-8,16H2,1-2H3
InChIKeyAJAJBIKAAMDSMA-UHFFFAOYSA-N
XLogP3.60
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 115401922
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 115402732
1-[5-bromo-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]ethanamine
CID 66157614
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethanamine
CID 55189227
(1S)-1-[5-bromo-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]ethanol
CID 79027106
1-[5-bromo-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]-N-methylethanamine
CID 66157615
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethanol
CID 63365820
[5-bromo-2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]methanamine
CID 66157009
[5-[(4-chloro-2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 62458540
[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 63647898
[5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-1,2-oxazol-3-yl]methanamine
CID 103175605
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 115402628

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The IUPAC name of [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine (CID 115402782) is [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine is CC(C)c1cc(Br)ccc1OCc1cc(CN)no1.
What is the InChIKey of [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
The InChIKey is AJAJBIKAAMDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9(2)13-5-10(15)3-4-14(13)18-8-12-6-11(7-16)17-19-12/h3-6,9H,7-8,16H2,1-2H3.
What are the key properties of [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine?
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine has a molecular weight of 325.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 115402782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).