2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane

C13H23NO2 — CID 143218985

IUPAC2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane
SMILESCC.COC1=C(OC)CC=C(CCN)C=C1
InChIInChI=1S/C11H17NO2.C2H6/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2;1-2/h3-5H,6-8,12H2,1-2H3;1-2H3
InChIKeyOVZFEIKGSBGWDJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.75
Rot. Bonds4

About 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane

2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane (PubChem CID 143218985) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane.

Molecular Properties

Compound Name2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane
PubChem CID143218985
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane
SMILESCC.COC1=C(OC)CC=C(CCN)C=C1
InChIInChI=1S/C11H17NO2.C2H6/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2;1-2/h3-5H,6-8,12H2,1-2H3;1-2H3
InChIKeyOVZFEIKGSBGWDJ-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,5-Dimethoxycyclohexa-1,5-dien-1-yl)ethanamine
CID 70310736
(4Z,5Z)-4-ethylidene-7-methoxyocta-5,7-dien-2-amine
CID 88585562
(2E,4E)-2-ethenyl-4-[(Z)-hept-4-en-2-yl]oxyhexa-2,4-dien-1-amine
CID 88920479
(2E,4Z,6E)-7-[(3Z)-hexa-3,5-dienoxy]-5-methyl-2-propylidenenona-4,6,8-trien-1-amine
CID 89151483
[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]methanamine
CID 89316193
2-[(4R)-4-methoxycyclohexa-1,5-dien-1-yl]ethanamine
CID 89473311
(4-Methoxycyclohexa-2,4-dien-1-yl)methanamine
CID 89671964
3-Ethenyl-5-(methoxymethyl)hepta-3,5-dien-1-amine
CID 90685559
6-Methoxynona-4,6-dien-2-amine
CID 90755052
5-Methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
CID 90796927
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
7,8-Dimethoxyocta-3,5,7-trien-1-amine
CID 123166948

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane?
The IUPAC name of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane (CID 143218985) is 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane.
What is the SMILES notation for 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane?
The canonical SMILES for 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane is CC.COC1=C(OC)CC=C(CCN)C=C1.
What is the InChIKey of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane?
The InChIKey is OVZFEIKGSBGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C2H6/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2;1-2/h3-5H,6-8,12H2,1-2H3;1-2H3.
What are the key properties of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane?
2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane has a molecular weight of 225.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane is sourced from PubChem (CID 143218985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).