ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine

C17H21N — CID 142101611

IUPACethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
SMILESCC.c1ccc2c(c1)CCCc1ccccc1N2
InChIInChI=1S/C15H15N.C2H6/c1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15(13)16-14;1-2/h1-4,6-7,10-11,16H,5,8-9H2;1-2H3
InChIKeyXYOATSOZXNFLJU-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.95
Rot. Bonds

About ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine

ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine (PubChem CID 142101611) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine.

Molecular Properties

Compound Nameethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
PubChem CID142101611
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Nameethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
SMILESCC.c1ccc2c(c1)CCCc1ccccc1N2
InChIInChI=1S/C15H15N.C2H6/c1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15(13)16-14;1-2/h1-4,6-7,10-11,16H,5,8-9H2;1-2H3
InChIKeyXYOATSOZXNFLJU-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine?
The IUPAC name of ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine (CID 142101611) is ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine.
What is the SMILES notation for ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine?
The canonical SMILES for ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine is CC.c1ccc2c(c1)CCCc1ccccc1N2.
What is the InChIKey of ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine?
The InChIKey is XYOATSOZXNFLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C2H6/c1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15(13)16-14;1-2/h1-4,6-7,10-11,16H,5,8-9H2;1-2H3.
What are the key properties of ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine?
ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine has a molecular weight of 239.36 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine is sourced from PubChem (CID 142101611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).