1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine

C18H19NO2 — CID 60815542

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1cccc2c1OCCO2
InChIInChI=1S/C18H19NO2/c1-2-6-16-13(4-1)10-15(16)12-19-11-14-5-3-7-17-18(14)21-9-8-20-17/h1-7,15,19H,8-12H2
InChIKeyMOFJJJASNYKQLS-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.89
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine (PubChem CID 60815542) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
PubChem CID60815542
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1cccc2c1OCCO2
InChIInChI=1S/C18H19NO2/c1-2-6-16-13(4-1)10-15(16)12-19-11-14-5-3-7-17-18(14)21-9-8-20-17/h1-7,15,19H,8-12H2
InChIKeyMOFJJJASNYKQLS-UHFFFAOYSA-N
XLogP2.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 79218764
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-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanamine
CID 79218793
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
CID 60962426
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine
CID 99814841

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine (CID 60815542) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine is c1ccc2c(c1)CC2CNCc1cccc2c1OCCO2.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine?
The InChIKey is MOFJJJASNYKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-6-16-13(4-1)10-15(16)12-19-11-14-5-3-7-17-18(14)21-9-8-20-17/h1-7,15,19H,8-12H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine has a molecular weight of 281.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine is sourced from PubChem (CID 60815542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).