3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine

C15H19BrN2O — CID 81488018

IUPAC3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C15H19BrN2O/c1-3-17-8-4-5-15-18-10-14(19-15)12-7-6-11(2)13(16)9-12/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyVNBMADJZJMIIII-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.95
Rot. Bonds6

About 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine

3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 81488018) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
PubChem CID81488018
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C15H19BrN2O/c1-3-17-8-4-5-15-18-10-14(19-15)12-7-6-11(2)13(16)9-12/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyVNBMADJZJMIIII-UHFFFAOYSA-N
XLogP3.95
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine (CID 81488018) is 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is VNBMADJZJMIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-3-17-8-4-5-15-18-10-14(19-15)12-7-6-11(2)13(16)9-12/h6-7,9-10,17H,3-5,8H2,1-2H3.
What are the key properties of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 323.23 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 81488018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).