3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine

C13H19NO — CID 66682771

IUPAC3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine
SMILESNC1CCC=C2CC3=C(CCCC3)OC21
InChIInChI=1S/C13H19NO/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h5,11,13H,1-4,6-8,14H2
InChIKeyIQMKVBLRAGEEOM-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.65
Rot. Bonds

About 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine

3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine (PubChem CID 66682771) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine
PubChem CID66682771
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine
SMILESNC1CCC=C2CC3=C(CCCC3)OC21
InChIInChI=1S/C13H19NO/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h5,11,13H,1-4,6-8,14H2
InChIKeyIQMKVBLRAGEEOM-UHFFFAOYSA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine?
The IUPAC name of 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine (CID 66682771) is 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine.
What is the SMILES notation for 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine?
The canonical SMILES for 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine is NC1CCC=C2CC3=C(CCCC3)OC21.
What is the InChIKey of 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine?
The InChIKey is IQMKVBLRAGEEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h5,11,13H,1-4,6-8,14H2.
What are the key properties of 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine?
3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine has a molecular weight of 205.30 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,9-octahydro-2H-xanthen-4-amine is sourced from PubChem (CID 66682771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).