5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol

C29H40N2O7 — CID 67929030

About 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol (PubChem CID 67929030) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
• PubChem CID: 67929030
• Molecular Formula: C29H40N2O7
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.28
• IUPAC Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
• SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
• InChI: InChI=1S/C17H21NO4.C12H19NO3/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h2-5,7-9,11,17-22H,6,10H2,1H3;4-6,11,13-16H,7H2,1-3H3
• InChIKey: WHNCYVPEZGUXQR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 165.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol?

The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol (CID 67929030) is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol.

What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol?

The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1.

What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol?

The InChIKey is WHNCYVPEZGUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.C12H19NO3/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h2-5,7-9,11,17-22H,6,10H2,1H3;4-6,11,13-16H,7H2,1-3H3.

What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol?

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol has a molecular weight of 528.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 9 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;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 67929030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).