(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile

C17H25N3 — CID 14611173

IUPAC(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile
SMILESCN(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)[C@@H](C#N)[C@@H]1C#N
InChIInChI=1S/C17H25N3/c1-16(2)7-6-8-17(3)13(11-19)12(10-18)14(20(4)5)9-15(16)17/h9,12-14H,6-8H2,1-5H3/t12-,13-,14+,17+/m0/s1
InChIKeyPBYIOPMKADKGPT-SZOQZIPDSA-N
MW271.41 g/mol
LogP3.35
Rot. Bonds1

About (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile

(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile (PubChem CID 14611173) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile
PubChem CID14611173
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile
SMILESCN(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)[C@@H](C#N)[C@@H]1C#N
InChIInChI=1S/C17H25N3/c1-16(2)7-6-8-17(3)13(11-19)12(10-18)14(20(4)5)9-15(16)17/h9,12-14H,6-8H2,1-5H3/t12-,13-,14+,17+/m0/s1
InChIKeyPBYIOPMKADKGPT-SZOQZIPDSA-N
XLogP3.35
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile?
The IUPAC name of (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile (CID 14611173) is (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile.
What is the SMILES notation for (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile?
The canonical SMILES for (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile is CN(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)[C@@H](C#N)[C@@H]1C#N.
What is the InChIKey of (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile?
The InChIKey is PBYIOPMKADKGPT-SZOQZIPDSA-N. The full InChI is InChI=1S/C17H25N3/c1-16(2)7-6-8-17(3)13(11-19)12(10-18)14(20(4)5)9-15(16)17/h9,12-14H,6-8H2,1-5H3/t12-,13-,14+,17+/m0/s1.
What are the key properties of (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile?
(1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile has a molecular weight of 271.41 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8aR)-3-(dimethylamino)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydronaphthalene-1,2-dicarbonitrile is sourced from PubChem (CID 14611173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).