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

C11H19NO3 — CID 167068174

IUPAC2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(OC)C(OC)CC(CCN)=C1
InChIInChI=1S/C11H19NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6,10H,4-5,7,12H2,1-3H3
InChIKeyNCOUHDOLUQZDIX-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.18
Rot. Bonds5

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

2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine (PubChem CID 167068174) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine
PubChem CID167068174
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(OC)C(OC)CC(CCN)=C1
InChIInChI=1S/C11H19NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6,10H,4-5,7,12H2,1-3H3
InChIKeyNCOUHDOLUQZDIX-UHFFFAOYSA-N
XLogP1.18
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The IUPAC name of 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine (CID 167068174) is 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine.
What is the SMILES notation for 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The canonical SMILES for 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine is COC1=C(OC)C(OC)CC(CCN)=C1.
What is the InChIKey of 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The InChIKey is NCOUHDOLUQZDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6,10H,4-5,7,12H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine?
2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine has a molecular weight of 213.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxycyclohexa-1,3-dien-1-yl)ethanamine is sourced from PubChem (CID 167068174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).