Anabet

C₁₇H₂₇NO₄ — CID 4411

About Anabet

Anabet (PubChem CID 4411) has the molecular formula C₁₇H₂₇NO₄ and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

• Compound Name: Anabet
• PubChem CID: 4411
• Molecular Formula: C₁₇H₂₇NO₄
• Molecular Weight: 309.41 g/mol
• Exact Mass: 309.19
• IUPAC Name: 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
• SMILES: CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
• InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3
• InChIKey: VWPOSFSPZNDTMJ-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 81.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.41
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Anabet?

The IUPAC name of Anabet (CID 4411) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol.

What is the SMILES notation for Anabet?

The canonical SMILES for Anabet is CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2.

What is the InChIKey of Anabet?

The InChIKey is VWPOSFSPZNDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3.

What are the key properties of Anabet?

Anabet has a molecular weight of 309.41 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Anabet is sourced from PubChem (CID 4411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4411 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1865 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.