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

C16H16N2O — CID 15879776

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESNc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C16H16N2O/c17-15-9-5-4-8-14(15)16-18-13(11-19-16)10-12-6-2-1-3-7-12/h1-9,13H,10-11,17H2/t13-/m0/s1
InChIKeyZNHOQAYNVLEAPF-ZDUSSCGKSA-N
MW252.32 g/mol
LogP2.66
Rot. Bonds3

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

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 15879776) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID15879776
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESNc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C16H16N2O/c17-15-9-5-4-8-14(15)16-18-13(11-19-16)10-12-6-2-1-3-7-12/h1-9,13H,10-11,17H2/t13-/m0/s1
InChIKeyZNHOQAYNVLEAPF-ZDUSSCGKSA-N
XLogP2.66
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 15879776) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is ZNHOQAYNVLEAPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O/c17-15-9-5-4-8-14(15)16-18-13(11-19-16)10-12-6-2-1-3-7-12/h1-9,13H,10-11,17H2/t13-/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 252.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 15879776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).