2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine

C20H25NO4 — CID 44574782

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine
SMILESCOc1ccc(CCN(C)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H25NO4/c1-21(10-8-15-4-6-17(22-2)19(12-15)23-3)11-9-16-5-7-18-20(13-16)25-14-24-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyJUBFMDCZWSAWPM-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.15
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine (PubChem CID 44574782) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine
PubChem CID44574782
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine
SMILESCOc1ccc(CCN(C)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H25NO4/c1-21(10-8-15-4-6-17(22-2)19(12-15)23-3)11-9-16-5-7-18-20(13-16)25-14-24-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyJUBFMDCZWSAWPM-UHFFFAOYSA-N
XLogP3.15
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine (CID 44574782) is 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine is COc1ccc(CCN(C)CCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine?
The InChIKey is JUBFMDCZWSAWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-21(10-8-15-4-6-17(22-2)19(12-15)23-3)11-9-16-5-7-18-20(13-16)25-14-24-18/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine has a molecular weight of 343.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine is sourced from PubChem (CID 44574782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).