2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane

C₂₉H₃₅NO₃ — CID 158666821

About 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane

2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane (PubChem CID 158666821) has the molecular formula C₂₉H₃₅NO₃ and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane.

Molecular Properties

• Compound Name: 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
• PubChem CID: 158666821
• Molecular Formula: C₂₉H₃₅NO₃
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.26
• IUPAC Name: 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
• SMILES: CCC.NCCC1CCc2cc(OCc3ccc(-c4ccc5c(c4)OCO5)cc3)ccc2C1
• InChI: InChI=1S/C26H27NO3.C3H8/c27-12-11-18-1-6-22-14-24(9-7-21(22)13-18)28-16-19-2-4-20(5-3-19)23-8-10-25-26(15-23)30-17-29-25;1-3-2/h2-5,7-10,14-15,18H,1,6,11-13,16-17,27H2;3H2,1-2H3
• InChIKey: IDLQSIXGFGQYMR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?

The IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane (CID 158666821) is 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane.

What is the SMILES notation for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?

The canonical SMILES for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane is CCC.NCCC1CCc2cc(OCc3ccc(-c4ccc5c(c4)OCO5)cc3)ccc2C1.

What is the InChIKey of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?

The InChIKey is IDLQSIXGFGQYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3.C3H8/c27-12-11-18-1-6-22-14-24(9-7-21(22)13-18)28-16-19-2-4-20(5-3-19)23-8-10-25-26(15-23)30-17-29-25;1-3-2/h2-5,7-10,14-15,18H,1,6,11-13,16-17,27H2;3H2,1-2H3.

What are the key properties of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?

2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane has a molecular weight of 445.60 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane is sourced from PubChem (CID 158666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158666821 — identifiers, structure, computed properties (public domain)

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