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

C12H16N2O — CID 15879775

IUPAC2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2ccccc2N)=N1
InChIInChI=1S/C12H16N2O/c1-8(2)11-7-15-12(14-11)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13H2,1-2H3/t11-/m1/s1
InChIKeyMTFONYAWPYWYHF-LLVKDONJSA-N
MW204.27 g/mol
LogP2.07
Rot. Bonds2

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

2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 15879775) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID15879775
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2ccccc2N)=N1
InChIInChI=1S/C12H16N2O/c1-8(2)11-7-15-12(14-11)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13H2,1-2H3/t11-/m1/s1
InChIKeyMTFONYAWPYWYHF-LLVKDONJSA-N
XLogP2.07
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.07
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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 15879775) is 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)[C@H]1COC(c2ccccc2N)=N1.
What is the InChIKey of 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is MTFONYAWPYWYHF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)11-7-15-12(14-11)9-5-3-4-6-10(9)13/h3-6,8,11H,7,13H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 204.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 15879775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).