N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline

C17H19NO2 — CID 66419675

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)c(OC)c1
InChIInChI=1S/C17H19NO2/c1-19-14-7-8-16(17(10-14)20-2)18-11-13-9-12-5-3-4-6-15(12)13/h3-8,10,13,18H,9,11H2,1-2H3
InChIKeyWANBNLITWXNKRL-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.46
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline (PubChem CID 66419675) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
PubChem CID66419675
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)c(OC)c1
InChIInChI=1S/C17H19NO2/c1-19-14-7-8-16(17(10-14)20-2)18-11-13-9-12-5-3-4-6-15(12)13/h3-8,10,13,18H,9,11H2,1-2H3
InChIKeyWANBNLITWXNKRL-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
CID 82003693
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanamine
CID 66394870
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methoxybenzamide
CID 61111294
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline (CID 66419675) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline is COc1ccc(NCC2Cc3ccccc32)c(OC)c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline?
The InChIKey is WANBNLITWXNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-19-14-7-8-16(17(10-14)20-2)18-11-13-9-12-5-3-4-6-15(12)13/h3-8,10,13,18H,9,11H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline has a molecular weight of 269.34 g/mol, XLogP of 3.46, 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)-2,4-dimethoxyaniline is sourced from PubChem (CID 66419675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).