N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine

C14H22N2O2 — CID 68533266

IUPACN'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
SMILESCOc1cc2c(cc1OC)[C@@H](CN(C)CCN)C2
InChIInChI=1S/C14H22N2O2/c1-16(5-4-15)9-11-6-10-7-13(17-2)14(18-3)8-12(10)11/h7-8,11H,4-6,9,15H2,1-3H3/t11-/m1/s1
InChIKeyBLHORNCFBOSLLK-LLVKDONJSA-N
MW250.34 g/mol
LogP1.23
Rot. Bonds6

About N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine

N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 68533266) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
PubChem CID68533266
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
SMILESCOc1cc2c(cc1OC)[C@@H](CN(C)CCN)C2
InChIInChI=1S/C14H22N2O2/c1-16(5-4-15)9-11-6-10-7-13(17-2)14(18-3)8-12(10)11/h7-8,11H,4-6,9,15H2,1-3H3/t11-/m1/s1
InChIKeyBLHORNCFBOSLLK-LLVKDONJSA-N
XLogP1.23
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine (CID 68533266) is N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine is COc1cc2c(cc1OC)[C@@H](CN(C)CCN)C2.
What is the InChIKey of N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is BLHORNCFBOSLLK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16(5-4-15)9-11-6-10-7-13(17-2)14(18-3)8-12(10)11/h7-8,11H,4-6,9,15H2,1-3H3/t11-/m1/s1.
What are the key properties of N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine?
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 68533266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).