2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride

C16H22ClNO — CID 69474934

IUPAC2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CCC2=CC=COC3=CC=CCC23C1
InChIInChI=1S/C16H21NO.ClH/c17-10-8-13-6-7-14-4-3-11-18-15-5-1-2-9-16(14,15)12-13;/h1-5,11,13H,6-10,12,17H2;1H
InChIKeyXVCRGOLPBYZLQC-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.86
Rot. Bonds2

About 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride

2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride (PubChem CID 69474934) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride
PubChem CID69474934
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CCC2=CC=COC3=CC=CCC23C1
InChIInChI=1S/C16H21NO.ClH/c17-10-8-13-6-7-14-4-3-11-18-15-5-1-2-9-16(14,15)12-13;/h1-5,11,13H,6-10,12,17H2;1H
InChIKeyXVCRGOLPBYZLQC-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride (CID 69474934) is 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride is Cl.NCCC1CCC2=CC=COC3=CC=CCC23C1.
What is the InChIKey of 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride?
The InChIKey is XVCRGOLPBYZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c17-10-8-13-6-7-14-4-3-11-18-15-5-1-2-9-16(14,15)12-13;/h1-5,11,13H,6-10,12,17H2;1H.
What are the key properties of 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride?
2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride is sourced from PubChem (CID 69474934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).