3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal

C28H39NO3 — CID 88892613

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal (PubChem CID 88892613) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal
• PubChem CID: 88892613
• Molecular Formula: C28H39NO3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.29
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal
• SMILES: Cc1ccc(CCC=O)c([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C28H39NO3/c1-20-11-12-23(10-7-13-30)27(14-20)21(2)32-19-26(31)18-29-28(3,4)17-22-15-24-8-5-6-9-25(24)16-22/h5-6,8-9,11-14,21-22,26,29,31H,7,10,15-19H2,1-4H3/t21-,26-/m1/s1
• InChIKey: CROSLJORWFFABV-QFQXNSOFSA-N
• XLogP: 4.74
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal?

The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal (CID 88892613) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal.

What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal?

The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal is Cc1ccc(CCC=O)c([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.

What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal?

The InChIKey is CROSLJORWFFABV-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H39NO3/c1-20-11-12-23(10-7-13-30)27(14-20)21(2)32-19-26(31)18-29-28(3,4)17-22-15-24-8-5-6-9-25(24)16-22/h5-6,8-9,11-14,21-22,26,29,31H,7,10,15-19H2,1-4H3/t21-,26-/m1/s1.

What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal?

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal has a molecular weight of 437.62 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal is sourced from PubChem (CID 88892613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).