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

C11H17NO2 — CID 143218986

IUPAC2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine
SMILESCOC1=C(OC)CC=C(CCN)C=C1
InChIInChI=1S/C11H17NO2/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2/h3-5H,6-8,12H2,1-2H3
InChIKeyITRBSMVJWNNFHT-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.73
Rot. Bonds4

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

2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine (PubChem CID 143218986) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine
PubChem CID143218986
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine
SMILESCOC1=C(OC)CC=C(CCN)C=C1
InChIInChI=1S/C11H17NO2/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2/h3-5H,6-8,12H2,1-2H3
InChIKeyITRBSMVJWNNFHT-UHFFFAOYSA-N
XLogP1.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine (CID 143218986) is 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine.
What is the SMILES notation for 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
The canonical SMILES for 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine is COC1=C(OC)CC=C(CCN)C=C1.
What is the InChIKey of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
The InChIKey is ITRBSMVJWNNFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-13-10-5-3-9(7-8-12)4-6-11(10)14-2/h3-5H,6-8,12H2,1-2H3.
What are the key properties of 2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine?
2-(4,5-dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine has a molecular weight of 195.26 g/mol, XLogP of 1.73, 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 is sourced from PubChem (CID 143218986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).