N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine

C22H27NO4 — CID 11994797

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine (PubChem CID 11994797) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
• PubChem CID: 11994797
• Molecular Formula: C22H27NO4
• Molecular Weight: 369.46 g/mol
• Exact Mass: 369.19
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
• SMILES: COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2
• InChI: InChI=1S/C22H27NO4/c1-24-21-11-10-16-6-2-3-7-18(16)22(21)25-13-12-23-14-17-15-26-19-8-4-5-9-20(19)27-17/h4-5,8-11,17,23H,2-3,6-7,12-15H2,1H3/t17-/m0/s1
• InChIKey: QQNWVORTUJAROO-KRWDZBQOSA-N
• XLogP: 3.38
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine (CID 11994797) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine is COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine?

The InChIKey is QQNWVORTUJAROO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-24-21-11-10-16-6-2-3-7-18(16)22(21)25-13-12-23-14-17-15-26-19-8-4-5-9-20(19)27-17/h4-5,8-11,17,23H,2-3,6-7,12-15H2,1H3/t17-/m0/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine has a molecular weight of 369.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine is sourced from PubChem (CID 11994797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).