2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline

C13H18N2O — CID 56600810

IUPAC2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2N)=N1
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8,14H2,1-3H3/t11-/m1/s1
InChIKeyCBXRZIRGEJGCRG-LLVKDONJSA-N
MW218.30 g/mol
LogP2.46
Rot. Bonds1

About 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline

2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 56600810) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID56600810
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2N)=N1
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8,14H2,1-3H3/t11-/m1/s1
InChIKeyCBXRZIRGEJGCRG-LLVKDONJSA-N
XLogP2.46
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 56600810) is 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)(C)[C@H]1COC(c2ccccc2N)=N1.
What is the InChIKey of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is CBXRZIRGEJGCRG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8,14H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 218.30 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 56600810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).