2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine

C21H25NO3 — CID 10521058

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO3/c1-23-19-7-3-5-17-16(4-2-6-18(17)19)13-22-11-10-15-8-9-20-21(12-15)25-14-24-20/h3,5,7-9,12,16,22H,2,4,6,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyGXYVQBPIOVUKHG-INIZCTEOSA-N
MW339.44 g/mol
LogP3.68
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine (PubChem CID 10521058) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine
PubChem CID10521058
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO3/c1-23-19-7-3-5-17-16(4-2-6-18(17)19)13-22-11-10-15-8-9-20-21(12-15)25-14-24-20/h3,5,7-9,12,16,22H,2,4,6,10-11,13-14H2,1H3/t16-/m0/s1
InChIKeyGXYVQBPIOVUKHG-INIZCTEOSA-N
XLogP3.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine (CID 10521058) is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine is COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine?
The InChIKey is GXYVQBPIOVUKHG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-23-19-7-3-5-17-16(4-2-6-18(17)19)13-22-11-10-15-8-9-20-21(12-15)25-14-24-20/h3,5,7-9,12,16,22H,2,4,6,10-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine has a molecular weight of 339.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]ethanamine is sourced from PubChem (CID 10521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).