(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine

C10H15NO2 — CID 143458434

IUPAC(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
SMILESCOC1=CC=C(CN)CC=C1OC
InChIInChI=1S/C10H15NO2/c1-12-9-5-3-8(7-11)4-6-10(9)13-2/h3,5-6H,4,7,11H2,1-2H3
InChIKeyAONQAMSALCUAQJ-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.34
Rot. Bonds3

About (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine

(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine (PubChem CID 143458434) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine.

Molecular Properties

Compound Name(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
PubChem CID143458434
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
SMILESCOC1=CC=C(CN)CC=C1OC
InChIInChI=1S/C10H15NO2/c1-12-9-5-3-8(7-11)4-6-10(9)13-2/h3,5-6H,4,7,11H2,1-2H3
InChIKeyAONQAMSALCUAQJ-UHFFFAOYSA-N
XLogP1.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 89270761
2-(3-Methoxycyclohepta-1,3,6-trien-1-yl)ethanamine
CID 90818419
(3-Methoxycyclopenta-1,3-dien-1-yl)methanamine
CID 124095459
[4-(Aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate
CID 126581719
(2,4-Dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
CID 132037333
[6-(Aminomethyl)-4-methoxycyclohepta-1,3,5-trien-1-yl] hypoiodite
CID 138598755
(5-Methoxycyclohepta-1,4,6-trien-1-yl)methanamine
CID 142009223
(3E)-4,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine
CID 142173882
[(6E)-2-methoxy-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methanamine
CID 142217188
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
2-(5-Ethoxy-4-methoxycyclohepta-1,3,5-trien-1-yl)ethanamine
CID 143109946
2-(6-Ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143110196

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine?
The IUPAC name of (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine (CID 143458434) is (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine.
What is the SMILES notation for (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine?
The canonical SMILES for (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine is COC1=CC=C(CN)CC=C1OC.
What is the InChIKey of (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine?
The InChIKey is AONQAMSALCUAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-12-9-5-3-8(7-11)4-6-10(9)13-2/h3,5-6H,4,7,11H2,1-2H3.
What are the key properties of (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine?
(4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine has a molecular weight of 181.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine is sourced from PubChem (CID 143458434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).