9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride

C20H24ClN — CID 3059555

IUPAC9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
SMILESCl.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1
InChIInChI=1S/C20H23N.ClH/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;/h1-5,7-8,10-11,17,20H,6,9,12-15H2;1H
InChIKeyDDRMAGNGLFSSFI-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.98
Rot. Bonds3

About 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride

9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride (PubChem CID 3059555) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride.

Molecular Properties

Compound Name9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
PubChem CID3059555
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC Name9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
SMILESCl.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1
InChIInChI=1S/C20H23N.ClH/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;/h1-5,7-8,10-11,17,20H,6,9,12-15H2;1H
InChIKeyDDRMAGNGLFSSFI-UHFFFAOYSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The IUPAC name of 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride (CID 3059555) is 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride.
What is the SMILES notation for 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The canonical SMILES for 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride is Cl.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1.
What is the InChIKey of 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The InChIKey is DDRMAGNGLFSSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.ClH/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;/h1-5,7-8,10-11,17,20H,6,9,12-15H2;1H.
What are the key properties of 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride is sourced from PubChem (CID 3059555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).