2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine

C22H27NO3 — CID 10522023

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
SMILESCOc1ccc2c(c1)C(CN(C)CCc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C22H27NO3/c1-23(11-10-16-6-9-21-22(12-16)26-15-25-21)14-18-5-3-4-17-7-8-19(24-2)13-20(17)18/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3
InChIKeyYXHGDLXUJHNIIO-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.02
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine (PubChem CID 10522023) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
PubChem CID10522023
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
SMILESCOc1ccc2c(c1)C(CN(C)CCc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C22H27NO3/c1-23(11-10-16-6-9-21-22(12-16)26-15-25-21)14-18-5-3-4-17-7-8-19(24-2)13-20(17)18/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3
InChIKeyYXHGDLXUJHNIIO-UHFFFAOYSA-N
XLogP4.02
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.02
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-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine (CID 10522023) is 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine is COc1ccc2c(c1)C(CN(C)CCc1ccc3c(c1)OCO3)CCC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The InChIKey is YXHGDLXUJHNIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-23(11-10-16-6-9-21-22(12-16)26-15-25-21)14-18-5-3-4-17-7-8-19(24-2)13-20(17)18/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine has a molecular weight of 353.46 g/mol, XLogP of 4.02, 6 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-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 10522023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).