methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate

C18H19NO2 — CID 60817429

IUPACmethyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1Cc2ccccc21
InChIInChI=1S/C18H19NO2/c1-21-18(20)17-9-5-3-7-14(17)11-19-12-15-10-13-6-2-4-8-16(13)15/h2-9,15,19H,10-12H2,1H3
InChIKeyADAFDYRTAMXOST-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate

methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate (PubChem CID 60817429) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
PubChem CID60817429
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCC1Cc2ccccc21
InChIInChI=1S/C18H19NO2/c1-21-18(20)17-9-5-3-7-14(17)11-19-12-15-10-13-6-2-4-8-16(13)15/h2-9,15,19H,10-12H2,1H3
InChIKeyADAFDYRTAMXOST-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
CID 112554699
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882
methyl 2-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107417154
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
CID 66394889
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate (CID 60817429) is methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate is COC(=O)c1ccccc1CNCC1Cc2ccccc21.
What is the InChIKey of methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate?
The InChIKey is ADAFDYRTAMXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-18(20)17-9-5-3-7-14(17)11-19-12-15-10-13-6-2-4-8-16(13)15/h2-9,15,19H,10-12H2,1H3.
What are the key properties of methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate?
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate has a molecular weight of 281.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate is sourced from PubChem (CID 60817429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).