(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine

C20H26N2S — CID 134592267

IUPAC(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine
SMILESCN1CC[C@]2(C)c3ccccc3C[C@@H]1[C@@H]2NCCc1cccs1
InChIInChI=1S/C20H26N2S/c1-20-10-12-22(2)18(14-15-6-3-4-8-17(15)20)19(20)21-11-9-16-7-5-13-23-16/h3-8,13,18-19,21H,9-12,14H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyDUHKWUNOZYOVLZ-HSALFYBXSA-N
MW326.51 g/mol
LogP3.47
Rot. Bonds4

About (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine

(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine (PubChem CID 134592267) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine.

Molecular Properties

Compound Name(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine
PubChem CID134592267
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine
SMILESCN1CC[C@]2(C)c3ccccc3C[C@@H]1[C@@H]2NCCc1cccs1
InChIInChI=1S/C20H26N2S/c1-20-10-12-22(2)18(14-15-6-3-4-8-17(15)20)19(20)21-11-9-16-7-5-13-23-16/h3-8,13,18-19,21H,9-12,14H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyDUHKWUNOZYOVLZ-HSALFYBXSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine with MolForge

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Related Compounds

(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90123232
1,5-dimethyl-N-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
CID 81300569
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 63217965
2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
CID 153344620
N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 65286429
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 103992175
3-(2-thiophen-2-ylethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313099
N-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 55216427
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-thiophen-2-ylethanamine
CID 95303552
(2S,3R)-2-methyl-N-(2-thiophen-2-ylethyl)oxolan-3-amine
CID 97358153
1-methyl-N-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
CID 115177853
(4R)-4-hydroxy-3,3,4-trimethyl-N-(2-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 133110763

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine?
The IUPAC name of (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine (CID 134592267) is (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine.
What is the SMILES notation for (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine?
The canonical SMILES for (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine is CN1CC[C@]2(C)c3ccccc3C[C@@H]1[C@@H]2NCCc1cccs1.
What is the InChIKey of (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine?
The InChIKey is DUHKWUNOZYOVLZ-HSALFYBXSA-N. The full InChI is InChI=1S/C20H26N2S/c1-20-10-12-22(2)18(14-15-6-3-4-8-17(15)20)19(20)21-11-9-16-7-5-13-23-16/h3-8,13,18-19,21H,9-12,14H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine?
(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine has a molecular weight of 326.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine is sourced from PubChem (CID 134592267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).