3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline

C17H19NO — CID 66419657

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H19NO/c1-11-7-8-16(18)12(2)17(11)19-10-14-9-13-5-3-4-6-15(13)14/h3-8,14H,9-10,18H2,1-2H3
InChIKeyAFYWAFKOYDOHJM-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.60
Rot. Bonds3

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline (PubChem CID 66419657) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline
PubChem CID66419657
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H19NO/c1-11-7-8-16(18)12(2)17(11)19-10-14-9-13-5-3-4-6-15(13)14/h3-8,14H,9-10,18H2,1-2H3
InChIKeyAFYWAFKOYDOHJM-UHFFFAOYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-dimethylphenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 83056818
7-[(2-methyl-5-propan-2-ylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81005539
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
CID 79147573
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
CID 66418101
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
CID 104784291
2-(3-amino-2,6-dimethylphenoxy)ethanol
CID 62018329
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]butan-2-amine
CID 66394674
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
CID 115955855
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-difluorophenyl]methanol
CID 79887800
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methylpyridine-2,4-diamine
CID 83266351

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline (CID 66419657) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline is Cc1ccc(N)c(C)c1OCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline?
The InChIKey is AFYWAFKOYDOHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-11-7-8-16(18)12(2)17(11)19-10-14-9-13-5-3-4-6-15(13)14/h3-8,14H,9-10,18H2,1-2H3.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline has a molecular weight of 253.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,4-dimethylaniline is sourced from PubChem (CID 66419657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).