N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine

C17H18N2O2 — CID 60816936

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
SMILESCC(NCC1Cc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O2/c1-12(13-6-8-16(9-7-13)19(20)21)18-11-15-10-14-4-2-3-5-17(14)15/h2-9,12,15,18H,10-11H2,1H3
InChIKeyGXNOQFMEHLDAMP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.59
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine (PubChem CID 60816936) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
PubChem CID60816936
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
SMILESCC(NCC1Cc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O2/c1-12(13-6-8-16(9-7-13)19(20)21)18-11-15-10-14-4-2-3-5-17(14)15/h2-9,12,15,18H,10-11H2,1H3
InChIKeyGXNOQFMEHLDAMP-UHFFFAOYSA-N
XLogP3.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine (CID 60816936) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine is CC(NCC1Cc2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine?
The InChIKey is GXNOQFMEHLDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(13-6-8-16(9-7-13)19(20)21)18-11-15-10-14-4-2-3-5-17(14)15/h2-9,12,15,18H,10-11H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine has a molecular weight of 282.34 g/mol, XLogP of 3.59, 5 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)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 60816936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).