3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine

C16H21BrN2O2 — CID 115370266

IUPAC3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1cc(Br)ccc1-c1cnc(CCCNC(C)C)o1
InChIInChI=1S/C16H21BrN2O2/c1-11(2)18-8-4-5-16-19-10-15(21-16)13-7-6-12(17)9-14(13)20-3/h6-7,9-11,18H,4-5,8H2,1-3H3
InChIKeyCTHKSPMKIIVBLN-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.04
Rot. Bonds7

About 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 115370266) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID115370266
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCOc1cc(Br)ccc1-c1cnc(CCCNC(C)C)o1
InChIInChI=1S/C16H21BrN2O2/c1-11(2)18-8-4-5-16-19-10-15(21-16)13-7-6-12(17)9-14(13)20-3/h6-7,9-11,18H,4-5,8H2,1-3H3
InChIKeyCTHKSPMKIIVBLN-UHFFFAOYSA-N
XLogP4.04
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-bromo-2-chlorophenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 65187377
3-[5-(2-fluoro-4-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 102885582
N-[[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 115370252
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65187006
3-[5-(5-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 112742085
3-[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 107941921
3-[5-(5-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 82891430
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187028
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 65187513
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186973
1-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 113296242
N-[2-[5-(2-bromofuran-3-yl)-1,3-oxazol-2-yl]ethyl]propan-2-amine
CID 106856309

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 115370266) is 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine is COc1cc(Br)ccc1-c1cnc(CCCNC(C)C)o1.
What is the InChIKey of 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is CTHKSPMKIIVBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11(2)18-8-4-5-16-19-10-15(21-16)13-7-6-12(17)9-14(13)20-3/h6-7,9-11,18H,4-5,8H2,1-3H3.
What are the key properties of 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 353.26 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 115370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).