2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane

C16H23N — CID 79118343

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
SMILESCC1(CC2Cc3ccccc32)CCCCCN1
InChIInChI=1S/C16H23N/c1-16(9-5-2-6-10-17-16)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3
InChIKeyKJAFLUWDDRABJH-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.64
Rot. Bonds2

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane (PubChem CID 79118343) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
PubChem CID79118343
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
SMILESCC1(CC2Cc3ccccc32)CCCCCN1
InChIInChI=1S/C16H23N/c1-16(9-5-2-6-10-17-16)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3
InChIKeyKJAFLUWDDRABJH-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane (CID 79118343) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane is CC1(CC2Cc3ccccc32)CCCCCN1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane?
The InChIKey is KJAFLUWDDRABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-16(9-5-2-6-10-17-16)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane has a molecular weight of 229.37 g/mol, XLogP of 3.64, 2 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-trienylmethyl)-2-methylazepane is sourced from PubChem (CID 79118343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).