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

C17H23ClN2O — CID 66206616

IUPAC4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine
SMILESCCCCCCCCc1onc(N)c1-c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-2-3-4-5-6-7-12-15-16(17(19)20-21-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H2,19,20)
InChIKeyRBSDKHIFJDQLNJ-UHFFFAOYSA-N
MW306.84 g/mol
LogP5.48
Rot. Bonds8

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

4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine (PubChem CID 66206616) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine
PubChem CID66206616
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine
SMILESCCCCCCCCc1onc(N)c1-c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-2-3-4-5-6-7-12-15-16(17(19)20-21-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H2,19,20)
InChIKeyRBSDKHIFJDQLNJ-UHFFFAOYSA-N
XLogP5.48
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.84
LogP ≤ 55.48
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 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine?
The IUPAC name of 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine (CID 66206616) is 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine is CCCCCCCCc1onc(N)c1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine?
The InChIKey is RBSDKHIFJDQLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-2-3-4-5-6-7-12-15-16(17(19)20-21-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H2,19,20).
What are the key properties of 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine?
4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine has a molecular weight of 306.84 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine is sourced from PubChem (CID 66206616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).