2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine

C13H14BrClN2O — CID 107994741

IUPAC2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1ncc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C13H14BrClN2O/c1-2-16-6-5-13-17-8-12(18-13)9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyCJDYWXLJTLFBJE-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.91
Rot. Bonds5

About 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine

2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine (PubChem CID 107994741) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
PubChem CID107994741
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1ncc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C13H14BrClN2O/c1-2-16-6-5-13-17-8-12(18-13)9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyCJDYWXLJTLFBJE-UHFFFAOYSA-N
XLogP3.91
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65182798
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 81488018
2-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183004
2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 107994739
3-[5-(3-chloro-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 65187301
2-[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183095
N-[[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107994715
N-ethyl-2-[5-(3-methylphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183399
2-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65182949
2-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 107966719
N-ethyl-2-[5-(3-fluoro-4-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183247
3-[5-(3-bromo-5-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 107941923

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine (CID 107994741) is 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine is CCNCCc1ncc(-c2ccc(Cl)c(Br)c2)o1.
What is the InChIKey of 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
The InChIKey is CJDYWXLJTLFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-2-16-6-5-13-17-8-12(18-13)9-3-4-11(15)10(14)7-9/h3-4,7-8,16H,2,5-6H2,1H3.
What are the key properties of 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine?
2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine has a molecular weight of 329.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 107994741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).