N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine

C15H23NO2 — CID 81093918

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
SMILESCCOC(CNCC1Cc2ccccc21)OCC
InChIInChI=1S/C15H23NO2/c1-3-17-15(18-4-2)11-16-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,15-16H,3-4,9-11H2,1-2H3
InChIKeyNJIVYCBEJTXOQY-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.32
Rot. Bonds8

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine (PubChem CID 81093918) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
PubChem CID81093918
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
SMILESCCOC(CNCC1Cc2ccccc21)OCC
InChIInChI=1S/C15H23NO2/c1-3-17-15(18-4-2)11-16-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,15-16H,3-4,9-11H2,1-2H3
InChIKeyNJIVYCBEJTXOQY-UHFFFAOYSA-N
XLogP2.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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)-2,2-difluoroethanamine
CID 66396572
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-propan-2-yloxypropan-2-ol
CID 66394467
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 66419100
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107166183
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 N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine (CID 81093918) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine is CCOC(CNCC1Cc2ccccc21)OCC.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine?
The InChIKey is NJIVYCBEJTXOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-17-15(18-4-2)11-16-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine has a molecular weight of 249.35 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine is sourced from PubChem (CID 81093918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).