ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C17H27N — CID 54557495

IUPACethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCC.CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2
InChIInChI=1S/C15H21N.C2H6/c1-14(2)13-10-11-6-4-5-7-12(11)15(14,3)8-9-16-13;1-2/h4-7,13,16H,8-10H2,1-3H3;1-2H3/t13-,15+;/m1./s1
InChIKeyZOENXMKXYJSFOW-PBCQUBLHSA-N
MW245.41 g/mol
LogP3.91
Rot. Bonds

About ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 54557495) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Nameethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID54557495
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Nameethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCC.CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2
InChIInChI=1S/C15H21N.C2H6/c1-14(2)13-10-11-6-4-5-7-12(11)15(14,3)8-9-16-13;1-2/h4-7,13,16H,8-10H2,1-3H3;1-2H3/t13-,15+;/m1./s1
InChIKeyZOENXMKXYJSFOW-PBCQUBLHSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1-ol
CID 58123800
(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 67456029
(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 126493420
(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 58123845
(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene
CID 90259681
(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
CID 58375196
(1S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
CID 67459074
(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
CID 143689032
2-(1-methyl-2,3-dihydroinden-1-yl)pyrrolidine
CID 122502681
2-methylspiro[1,2-dihydroindene-3,4'-piperidine]
CID 176678074
1,2,2,3-tetramethyl-3,4-dihydronaphthalen-1-amine
CID 67760848
2-iodo-3,3-dimethyl-1,2-dihydroindene
CID 70493700

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 54557495) is ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is CC.CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2.
What is the InChIKey of ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is ZOENXMKXYJSFOW-PBCQUBLHSA-N. The full InChI is InChI=1S/C15H21N.C2H6/c1-14(2)13-10-11-6-4-5-7-12(11)15(14,3)8-9-16-13;1-2/h4-7,13,16H,8-10H2,1-3H3;1-2H3/t13-,15+;/m1./s1.
What are the key properties of ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene has a molecular weight of 245.41 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 54557495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).