2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine

C12H21NO3 — CID 163573544

IUPAC2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(CCN)CC(C)C(OC)=C1OC
InChIInChI=1S/C12H21NO3/c1-8-7-9(5-6-13)11(15-3)12(16-4)10(8)14-2/h8H,5-7,13H2,1-4H3
InChIKeyGBLJZWWWFXRAFS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.78
Rot. Bonds5

About 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine

2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine (PubChem CID 163573544) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine
PubChem CID163573544
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(CCN)CC(C)C(OC)=C1OC
InChIInChI=1S/C12H21NO3/c1-8-7-9(5-6-13)11(15-3)12(16-4)10(8)14-2/h8H,5-7,13H2,1-4H3
InChIKeyGBLJZWWWFXRAFS-UHFFFAOYSA-N
XLogP1.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine?
The IUPAC name of 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine (CID 163573544) is 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine.
What is the SMILES notation for 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine?
The canonical SMILES for 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine is COC1=C(CCN)CC(C)C(OC)=C1OC.
What is the InChIKey of 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine?
The InChIKey is GBLJZWWWFXRAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-7-9(5-6-13)11(15-3)12(16-4)10(8)14-2/h8H,5-7,13H2,1-4H3.
What are the key properties of 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine?
2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine has a molecular weight of 227.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanamine is sourced from PubChem (CID 163573544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).