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

C16H21ClN2O — CID 66197935

IUPAC4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine
SMILESCCCCCCCc1onc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-5-6-7-14-15(16(18)19-20-14)12-8-10-13(17)11-9-12/h8-11H,2-7H2,1H3,(H2,18,19)
InChIKeyYLAUWHIMUHYRRE-UHFFFAOYSA-N
MW292.81 g/mol
LogP5.09
Rot. Bonds7

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

4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine (PubChem CID 66197935) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine
PubChem CID66197935
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine
SMILESCCCCCCCc1onc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-5-6-7-14-15(16(18)19-20-14)12-8-10-13(17)11-9-12/h8-11H,2-7H2,1H3,(H2,18,19)
InChIKeyYLAUWHIMUHYRRE-UHFFFAOYSA-N
XLogP5.09
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.81
LogP ≤ 55.09
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-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine?
The IUPAC name of 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine (CID 66197935) is 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine is CCCCCCCc1onc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine?
The InChIKey is YLAUWHIMUHYRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-2-3-4-5-6-7-14-15(16(18)19-20-14)12-8-10-13(17)11-9-12/h8-11H,2-7H2,1H3,(H2,18,19).
What are the key properties of 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine?
4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine has a molecular weight of 292.81 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-heptyl-1,2-oxazol-3-amine is sourced from PubChem (CID 66197935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).