4a,9-dihydro-2H-xanthene-3,6-diamine

C13H14N2O — CID 123827577

IUPAC4a,9-dihydro-2H-xanthene-3,6-diamine
SMILESNC1=CC2Oc3cc(N)ccc3CC2=CC1
InChIInChI=1S/C13H14N2O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-3,6-7,13H,4-5,14-15H2
InChIKeyPATBCLOWIHAPRV-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.75
Rot. Bonds

About 4a,9-dihydro-2H-xanthene-3,6-diamine

4a,9-dihydro-2H-xanthene-3,6-diamine (PubChem CID 123827577) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4a,9-dihydro-2H-xanthene-3,6-diamine.

Molecular Properties

Compound Name4a,9-dihydro-2H-xanthene-3,6-diamine
PubChem CID123827577
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4a,9-dihydro-2H-xanthene-3,6-diamine
SMILESNC1=CC2Oc3cc(N)ccc3CC2=CC1
InChIInChI=1S/C13H14N2O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-3,6-7,13H,4-5,14-15H2
InChIKeyPATBCLOWIHAPRV-UHFFFAOYSA-N
XLogP1.75
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4a,9-dihydro-2H-xanthene-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4a,9-dihydro-2H-xanthene-3,6-diamine?
The IUPAC name of 4a,9-dihydro-2H-xanthene-3,6-diamine (CID 123827577) is 4a,9-dihydro-2H-xanthene-3,6-diamine.
What is the SMILES notation for 4a,9-dihydro-2H-xanthene-3,6-diamine?
The canonical SMILES for 4a,9-dihydro-2H-xanthene-3,6-diamine is NC1=CC2Oc3cc(N)ccc3CC2=CC1.
What is the InChIKey of 4a,9-dihydro-2H-xanthene-3,6-diamine?
The InChIKey is PATBCLOWIHAPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-3,6-7,13H,4-5,14-15H2.
What are the key properties of 4a,9-dihydro-2H-xanthene-3,6-diamine?
4a,9-dihydro-2H-xanthene-3,6-diamine has a molecular weight of 214.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9-dihydro-2H-xanthene-3,6-diamine is sourced from PubChem (CID 123827577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).