2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine

C21H28N2O4 — CID 130398961

IUPAC2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine
SMILESCNCCc1cc2c(cc1C(N)Cc1ccc(OC)c(OC)c1C)OCO2
InChIInChI=1S/C21H28N2O4/c1-13-14(5-6-18(24-3)21(13)25-4)9-17(22)16-11-20-19(26-12-27-20)10-15(16)7-8-23-2/h5-6,10-11,17,23H,7-9,12,22H2,1-4H3
InChIKeyDQRGCOMLHBZSLR-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.75
Rot. Bonds8

About 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine

2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine (PubChem CID 130398961) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine
PubChem CID130398961
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine
SMILESCNCCc1cc2c(cc1C(N)Cc1ccc(OC)c(OC)c1C)OCO2
InChIInChI=1S/C21H28N2O4/c1-13-14(5-6-18(24-3)21(13)25-4)9-17(22)16-11-20-19(26-12-27-20)10-15(16)7-8-23-2/h5-6,10-11,17,23H,7-9,12,22H2,1-4H3
InChIKeyDQRGCOMLHBZSLR-UHFFFAOYSA-N
XLogP2.75
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine (CID 130398961) is 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine is CNCCc1cc2c(cc1C(N)Cc1ccc(OC)c(OC)c1C)OCO2.
What is the InChIKey of 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine?
The InChIKey is DQRGCOMLHBZSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-14(5-6-18(24-3)21(13)25-4)9-17(22)16-11-20-19(26-12-27-20)10-15(16)7-8-23-2/h5-6,10-11,17,23H,7-9,12,22H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine?
2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine has a molecular weight of 372.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2-methylphenyl)-1-[6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]ethanamine is sourced from PubChem (CID 130398961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).