3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride

C16H21ClN2O — CID 170889347

IUPAC3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride
SMILESCCC(N)Cc1cc2cccc3c2n(c1=O)CCC3.Cl
InChIInChI=1S/C16H20N2O.ClH/c1-2-14(17)10-13-9-12-6-3-5-11-7-4-8-18(15(11)12)16(13)19;/h3,5-6,9,14H,2,4,7-8,10,17H2,1H3;1H
InChIKeyKJLYSSRKPDHGDB-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.65
Rot. Bonds3

About 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride

3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride (PubChem CID 170889347) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride
PubChem CID170889347
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride
SMILESCCC(N)Cc1cc2cccc3c2n(c1=O)CCC3.Cl
InChIInChI=1S/C16H20N2O.ClH/c1-2-14(17)10-13-9-12-6-3-5-11-7-4-8-18(15(11)12)16(13)19;/h3,5-6,9,14H,2,4,7-8,10,17H2,1H3;1H
InChIKeyKJLYSSRKPDHGDB-UHFFFAOYSA-N
XLogP2.65
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride?
The IUPAC name of 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride (CID 170889347) is 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride.
What is the SMILES notation for 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride?
The canonical SMILES for 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride is CCC(N)Cc1cc2cccc3c2n(c1=O)CCC3.Cl.
What is the InChIKey of 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride?
The InChIKey is KJLYSSRKPDHGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.ClH/c1-2-14(17)10-13-9-12-6-3-5-11-7-4-8-18(15(11)12)16(13)19;/h3,5-6,9,14H,2,4,7-8,10,17H2,1H3;1H.
What are the key properties of 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride?
3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride is sourced from PubChem (CID 170889347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).