2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol

C22H32N2O4 — CID 143782250

About 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol

2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol (PubChem CID 143782250) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol
• PubChem CID: 143782250
• Molecular Formula: C22H32N2O4
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.24
• IUPAC Name: 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol
• SMILES: CC(COc1ccccc1CN[C@@H](C)CO)[C@@H](CO)NCc1ccccc1O
• InChI: InChI=1S/C22H32N2O4/c1-16(20(14-26)24-11-18-7-3-5-9-21(18)27)15-28-22-10-6-4-8-19(22)12-23-17(2)13-25/h3-10,16-17,20,23-27H,11-15H2,1-2H3/t16?,17-,20+/m0/s1
• InChIKey: DUESMAMHGDMLRL-KKOVZHJLSA-N
• XLogP: 2.03
• TPSA: 93.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol?

The IUPAC name of 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol (CID 143782250) is 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol.

What is the SMILES notation for 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol?

The canonical SMILES for 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol is CC(COc1ccccc1CN[C@@H](C)CO)[C@@H](CO)NCc1ccccc1O.

What is the InChIKey of 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol?

The InChIKey is DUESMAMHGDMLRL-KKOVZHJLSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-16(20(14-26)24-11-18-7-3-5-9-21(18)27)15-28-22-10-6-4-8-19(22)12-23-17(2)13-25/h3-10,16-17,20,23-27H,11-15H2,1-2H3/t16?,17-,20+/m0/s1.

What are the key properties of 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol?

2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol has a molecular weight of 388.51 g/mol, XLogP of 2.03, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 143782250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).