2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine

C17H19N — CID 66419580

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C17H19N/c1-18-17(13-7-3-2-4-8-13)12-15-11-14-9-5-6-10-16(14)15/h2-10,15,17-18H,11-12H2,1H3
InChIKeyQTGJXFMPDNQSIH-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.68
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine (PubChem CID 66419580) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
PubChem CID66419580
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C17H19N/c1-18-17(13-7-3-2-4-8-13)12-15-11-14-9-5-6-10-16(14)15/h2-10,15,17-18H,11-12H2,1H3
InChIKeyQTGJXFMPDNQSIH-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine
CID 66418209
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105162851
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 82809564
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105003494
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
CID 60817589
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-(2-methyl-1,3-oxazol-4-yl)ethanamine
CID 114282631
4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-N,N-dimethylaniline
CID 105319277
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105319368

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine (CID 66419580) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine is CNC(CC1Cc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine?
The InChIKey is QTGJXFMPDNQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-18-17(13-7-3-2-4-8-13)12-15-11-14-9-5-6-10-16(14)15/h2-10,15,17-18H,11-12H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine has a molecular weight of 237.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine is sourced from PubChem (CID 66419580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).