N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C13H14BrClN2O — CID 81307526

IUPACN-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H14BrClN2O/c1-2-5-16-7-10-8-18-13(17-10)9-3-4-11(14)12(15)6-9/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyAWBQLKALRNFQIY-UHFFFAOYSA-N
MW329.62 g/mol
LogP4.26
Rot. Bonds5

About N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 81307526) has the molecular formula C13H14BrClN2O and a molecular weight of 329.62 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID81307526
Molecular FormulaC13H14BrClN2O
Molecular Weight329.62 g/mol
Exact Mass328.00
IUPAC NameN-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H14BrClN2O/c1-2-5-16-7-10-8-18-13(17-10)9-3-4-11(14)12(15)6-9/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyAWBQLKALRNFQIY-UHFFFAOYSA-N
XLogP4.26
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.62
LogP ≤ 54.26
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

N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 81307525
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 81307864
N-[[2-(3-chloro-4-methylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65288509
N-[[2-(3-chloro-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 81324992
N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 113461101
N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65293278
N-[[2-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 81487721
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287971
N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288273
N-[[2-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 81488835
N-[[2-(5-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65288466
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 81307526) is N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(-c2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is AWBQLKALRNFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-2-5-16-7-10-8-18-13(17-10)9-3-4-11(14)12(15)6-9/h3-4,6,8,16H,2,5,7H2,1H3.
What are the key properties of N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 329.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 81307526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).