1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine

C13H19NO2 — CID 175747114

IUPAC1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
SMILESCOc1cc2c(cc1OC)[C@H](CN(C)C)C2
InChIInChI=1S/C13H19NO2/c1-14(2)8-10-5-9-6-12(15-3)13(16-4)7-11(9)10/h6-7,10H,5,8H2,1-4H3/t10-/m0/s1
InChIKeyMVYAQGMUURKHDX-JTQLQIEISA-N
MW221.30 g/mol
LogP1.91
Rot. Bonds4

About 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine

1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine (PubChem CID 175747114) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
PubChem CID175747114
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
SMILESCOc1cc2c(cc1OC)[C@H](CN(C)C)C2
InChIInChI=1S/C13H19NO2/c1-14(2)8-10-5-9-6-12(15-3)13(16-4)7-11(9)10/h6-7,10H,5,8H2,1-4H3/t10-/m0/s1
InChIKeyMVYAQGMUURKHDX-JTQLQIEISA-N
XLogP1.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
CID 86282691
7-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 175678619
[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
CID 134409805
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
4-[2-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]ethyl]-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 90739394
2-[2-[2-[3-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl-methylamino]ethyl]-4,5-dimethoxyphenyl]acetaldehyde
CID 134409806

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine (CID 175747114) is 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine is COc1cc2c(cc1OC)[C@H](CN(C)C)C2.
What is the InChIKey of 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine?
The InChIKey is MVYAQGMUURKHDX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO2/c1-14(2)8-10-5-9-6-12(15-3)13(16-4)7-11(9)10/h6-7,10H,5,8H2,1-4H3/t10-/m0/s1.
What are the key properties of 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine?
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine has a molecular weight of 221.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 175747114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).