1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine

C17H19N — CID 64984380

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CC(N)C2Cc3ccccc32)c1
InChIInChI=1S/C17H19N/c1-12-5-4-6-13(9-12)10-17(18)16-11-14-7-2-3-8-15(14)16/h2-9,16-17H,10-11,18H2,1H3
InChIKeyXFDJHRPFWFZRME-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.20
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine (PubChem CID 64984380) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
PubChem CID64984380
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CC(N)C2Cc3ccccc32)c1
InChIInChI=1S/C17H19N/c1-12-5-4-6-13(9-12)10-17(18)16-11-14-7-2-3-8-15(14)16/h2-9,16-17H,10-11,18H2,1H3
InChIKeyXFDJHRPFWFZRME-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 63247283
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
CID 64984484
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
CID 64983999
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
[1-(2,3-dihydro-1H-inden-2-yl)-2-(3-methylphenyl)ethyl]hydrazine
CID 105234150
1-(2,3-dihydro-1H-inden-1-yl)-2-phenylethanamine
CID 65405904
2-(3-methylphenyl)-1-(oxan-4-yl)ethanamine
CID 62905159
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823604
1,1-difluoro-3-(3-methylphenyl)propan-2-amine
CID 84660101
4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311693

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine (CID 64984380) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine is Cc1cccc(CC(N)C2Cc3ccccc32)c1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine?
The InChIKey is XFDJHRPFWFZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-12-5-4-6-13(9-12)10-17(18)16-11-14-7-2-3-8-15(14)16/h2-9,16-17H,10-11,18H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine has a molecular weight of 237.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 64984380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).