5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

C37H56N2O7 — CID 146566102

About 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (PubChem CID 146566102) has the molecular formula C37H56N2O7 and a molecular weight of 640.86 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.

Molecular Properties

• Compound Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
• PubChem CID: 146566102
• Molecular Formula: C37H56N2O7
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.41
• IUPAC Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
• SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
• InChI: InChI=1S/C25H37NO4.C12H19NO3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;4-6,11,13-16H,7H2,1-3H3
• InChIKey: CHOUZEWFJTWPHK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 154.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?

The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol (CID 146566102) is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol.

What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?

The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O.

What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?

The InChIKey is CHOUZEWFJTWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4.C12H19NO3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;4-6,11,13-16H,7H2,1-3H3.

What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol?

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol has a molecular weight of 640.86 g/mol, XLogP of 5.63, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol is sourced from PubChem (CID 146566102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).