8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

C14H15N — CID 155571395

IUPAC8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESC#Cc1c2c(c(N)c3c1CCC3)CCC2
InChIInChI=1S/C14H15N/c1-2-9-10-5-3-7-12(10)14(15)13-8-4-6-11(9)13/h1H,3-8,15H2
InChIKeyDXSVTZPQKBSHAN-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.23
Rot. Bonds

About 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (PubChem CID 155571395) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.

Molecular Properties

Compound Name8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
PubChem CID155571395
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESC#Cc1c2c(c(N)c3c1CCC3)CCC2
InChIInChI=1S/C14H15N/c1-2-9-10-5-3-7-12(10)14(15)13-8-4-6-11(9)13/h1H,3-8,15H2
InChIKeyDXSVTZPQKBSHAN-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 122480741
5,6,7,8-tetrahydronaphthalene-1,2,3,4-tetramine
CID 163637874
2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-4-ium-9-amine
CID 7071102
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
2-ethynyl-3,6-dimethylaniline;formonitrile
CID 174764870
ethane;ethene;1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 145387694
7-bromotricyclo[6.2.0.03,6]deca-1,3(6),7-trien-2-amine
CID 165370223
2-amino-5,6-dihydro-4H-cyclopenta[b]furan-3-carbonitrile
CID 82044001
3-ethynyl-1-hydroxy-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 166796847
2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 102136429
3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-amine
CID 122480718
5-cyclopropyl-7-fluoro-2,3-dihydro-1H-inden-4-amine
CID 162394388

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The IUPAC name of 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (CID 155571395) is 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.
What is the SMILES notation for 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The canonical SMILES for 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is C#Cc1c2c(c(N)c3c1CCC3)CCC2.
What is the InChIKey of 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The InChIKey is DXSVTZPQKBSHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-2-9-10-5-3-7-12(10)14(15)13-8-4-6-11(9)13/h1H,3-8,15H2.
What are the key properties of 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine has a molecular weight of 197.28 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is sourced from PubChem (CID 155571395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).