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

C12H21NO4 — CID 162461405

IUPAC2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(OC)C(OC)(OC)CC(CCN)=C1
InChIInChI=1S/C12H21NO4/c1-14-10-7-9(5-6-13)8-12(16-3,17-4)11(10)15-2/h7H,5-6,8,13H2,1-4H3
InChIKeyPUVIYBJIOUUBAO-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.16
Rot. Bonds6

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

2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine (PubChem CID 162461405) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine
PubChem CID162461405
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine
SMILESCOC1=C(OC)C(OC)(OC)CC(CCN)=C1
InChIInChI=1S/C12H21NO4/c1-14-10-7-9(5-6-13)8-12(16-3,17-4)11(10)15-2/h7H,5-6,8,13H2,1-4H3
InChIKeyPUVIYBJIOUUBAO-UHFFFAOYSA-N
XLogP1.16
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxycyclohepta-1,3,5-trien-1-yl)ethanamine
CID 142971168
2-(7-methoxy-1H-inden-2-yl)ethanamine
CID 83829252
2-(7-methoxy-3,4-dihydronaphthalen-2-yl)ethanamine
CID 83832198
2-(2,6-dichloro-4-methoxyphenyl)ethanamine
CID 82616097
3-[1-(aminomethyl)cyclopropyl]-6-chloro-2-methoxyphenol
CID 117327619
1,1-dimethoxy-2-methylidenecyclopropane
CID 15683576
3-methoxy-5-[2-(4-methoxyphenyl)ethyl]cyclohexa-2,4-diene-1,1-diol
CID 151162901
2-[6-(2-aminoethyl)-1,5-dimethoxynaphthalen-2-yl]ethanamine
CID 170886567
2-(4,5-dimethoxy-2-methylcyclohexa-2,4-dien-1-yl)ethanamine
CID 135214249
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(3,5-dimethoxy-4-pyridinyl)ethanamine
CID 82654852
2-(3,5-difluoro-2,6-dimethoxyphenyl)ethanamine
CID 117309017

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The IUPAC name of 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine (CID 162461405) is 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine.
What is the SMILES notation for 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The canonical SMILES for 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine is COC1=C(OC)C(OC)(OC)CC(CCN)=C1.
What is the InChIKey of 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine?
The InChIKey is PUVIYBJIOUUBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-14-10-7-9(5-6-13)8-12(16-3,17-4)11(10)15-2/h7H,5-6,8,13H2,1-4H3.
What are the key properties of 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine?
2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine has a molecular weight of 243.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,5-tetramethoxycyclohexa-1,3-dien-1-yl)ethanamine is sourced from PubChem (CID 162461405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).