4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine

C17H23BrN2O — CID 66199444

IUPAC4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine
SMILESCCCCCCCCc1onc(N)c1-c1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O/c1-2-3-4-5-6-7-11-15-16(17(19)20-21-15)13-9-8-10-14(18)12-13/h8-10,12H,2-7,11H2,1H3,(H2,19,20)
InChIKeyPBHGHHYLPWLWHI-UHFFFAOYSA-N
MW351.29 g/mol
LogP5.59
Rot. Bonds8

About 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine

4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine (PubChem CID 66199444) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine
PubChem CID66199444
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine
SMILESCCCCCCCCc1onc(N)c1-c1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O/c1-2-3-4-5-6-7-11-15-16(17(19)20-21-15)13-9-8-10-14(18)12-13/h8-10,12H,2-7,11H2,1H3,(H2,19,20)
InChIKeyPBHGHHYLPWLWHI-UHFFFAOYSA-N
XLogP5.59
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.29
LogP ≤ 55.59
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

4-(3-bromophenyl)-5-hexyl-1H-pyrazol-3-amine
CID 114752922
4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine
CID 66197935
4-(2,6-dichlorophenyl)-5-heptyl-1,2-oxazol-3-amine
CID 66206625
4-(3-bromophenyl)-5-(cyclopropylmethyl)-1,2-oxazol-3-amine
CID 66200452
4-(3-bromophenyl)-5-heptan-4-yl-1,2-oxazol-3-amine
CID 82987497
5-pentyl-4-(4-propan-2-ylphenyl)-1,2-oxazol-3-amine
CID 66203226
4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine
CID 66206616
4-(3-chloro-2-fluorophenyl)-5-heptyl-1,2-oxazol-3-amine
CID 82792888
4-(3-bromophenyl)-5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-amine
CID 66199043
2-(3-bromophenyl)-5-decylpyrimidine
CID 18934324
5-(2,2-dimethylpropyl)-4-(3-methylphenyl)-1,2-oxazol-3-amine
CID 66199678
4-(3-bromophenyl)-5-(5-methylfuran-3-yl)-1,2-oxazol-3-amine
CID 114823944

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine?
The IUPAC name of 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine (CID 66199444) is 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine is CCCCCCCCc1onc(N)c1-c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine?
The InChIKey is PBHGHHYLPWLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-2-3-4-5-6-7-11-15-16(17(19)20-21-15)13-9-8-10-14(18)12-13/h8-10,12H,2-7,11H2,1H3,(H2,19,20).
What are the key properties of 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine?
4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine has a molecular weight of 351.29 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine is sourced from PubChem (CID 66199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).