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

C48H50N6O2 — CID 139105478

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

2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline (PubChem CID 139105478) has the molecular formula C48H50N6O2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline
• PubChem CID: 139105478
• Molecular Formula: C48H50N6O2
• Molecular Weight: 742.97 g/mol
• Exact Mass: 742.40
• IUPAC Name: 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline
• SMILES: CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2N)=N1.CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2N)=N1
• InChI: InChI=1S/2C24H25N3O/c2*1-16(2)23-15-28-24(27-23)19-11-5-8-14-22(19)26-21-13-7-4-10-18(21)17-9-3-6-12-20(17)25/h2*3-14,16,23,26H,15,25H2,1-2H3/t2*23-/m11/s1
• InChIKey: CIRKTVSBUQWTOE-RFAQQLIWSA-N
• XLogP: 10.96
• TPSA: 119.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.97
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The IUPAC name of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline (CID 139105478) is 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline.

What is the SMILES notation for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The canonical SMILES for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline is CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2N)=N1.CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2-c2ccccc2N)=N1.

What is the InChIKey of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

The InChIKey is CIRKTVSBUQWTOE-RFAQQLIWSA-N. The full InChI is InChI=1S/2C24H25N3O/c2*1-16(2)23-15-28-24(27-23)19-11-5-8-14-22(19)26-21-13-7-4-10-18(21)17-9-3-6-12-20(17)25/h2*3-14,16,23,26H,15,25H2,1-2H3/t2*23-/m11/s1.

What are the key properties of 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline?

2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline has a molecular weight of 742.97 g/mol, XLogP of 10.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]anilino]phenyl]aniline is sourced from PubChem (CID 139105478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).