3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine

C13H21NO2 — CID 143683938

IUPAC3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine
SMILESCCNC.COc1cc2c(cc1OC)CC2
InChIInChI=1S/C10H12O2.C3H9N/c1-11-9-5-7-3-4-8(7)6-10(9)12-2;1-3-4-2/h5-6H,3-4H2,1-2H3;4H,3H2,1-2H3
InChIKeyFEVBPUPVPDROGT-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.03
Rot. Bonds3

About 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine

3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine (PubChem CID 143683938) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine.

Molecular Properties

Compound Name3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine
PubChem CID143683938
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine
SMILESCCNC.COc1cc2c(cc1OC)CC2
InChIInChI=1S/C10H12O2.C3H9N/c1-11-9-5-7-3-4-8(7)6-10(9)12-2;1-3-4-2/h5-6H,3-4H2,1-2H3;4H,3H2,1-2H3
InChIKeyFEVBPUPVPDROGT-UHFFFAOYSA-N
XLogP2.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 172869288
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
1-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)-N-methylmethanamine
CID 83957041
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
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CID 14660144
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
N-butan-2-yl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 20553539
6,7-dimethoxy-3-methyl-1,2-dihydronaphthalene
CID 10703379
5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene
CID 129117919
5,6-dimethoxy-1,3-dihydro-2-benzothiophene
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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine?
The IUPAC name of 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine (CID 143683938) is 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine.
What is the SMILES notation for 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine?
The canonical SMILES for 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine is CCNC.COc1cc2c(cc1OC)CC2.
What is the InChIKey of 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine?
The InChIKey is FEVBPUPVPDROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C3H9N/c1-11-9-5-7-3-4-8(7)6-10(9)12-2;1-3-4-2/h5-6H,3-4H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine?
3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine has a molecular weight of 223.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine is sourced from PubChem (CID 143683938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).