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

C23H29NO3 — CID 10523009

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29NO3/c1-3-25-21-9-5-7-19-18(6-4-8-20(19)21)15-24(2)13-12-17-10-11-22-23(14-17)27-16-26-22/h5,7,9-11,14,18H,3-4,6,8,12-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyMZTNNINIUDDLHI-SFHVURJKSA-N
MW367.49 g/mol
LogP4.41
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (PubChem CID 10523009) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID10523009
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29NO3/c1-3-25-21-9-5-7-19-18(6-4-8-20(19)21)15-24(2)13-12-17-10-11-22-23(14-17)27-16-26-22/h5,7,9-11,14,18H,3-4,6,8,12-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyMZTNNINIUDDLHI-SFHVURJKSA-N
XLogP4.41
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (CID 10523009) is 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is CCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The InChIKey is MZTNNINIUDDLHI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-25-21-9-5-7-19-18(6-4-8-20(19)21)15-24(2)13-12-17-10-11-22-23(14-17)27-16-26-22/h5,7,9-11,14,18H,3-4,6,8,12-13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-N-[[(1R)-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine has a molecular weight of 367.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10523009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).