6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C17H24ClNO2 — CID 81303298

IUPAC6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1CC(C)(C)CCC1Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H24ClNO2/c1-11-10-17(2,3)5-4-13(11)19-14-9-16-15(8-12(14)18)20-6-7-21-16/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyVHCYPRORCULCEH-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.74
Rot. Bonds2

About 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 81303298) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID81303298
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1CC(C)(C)CCC1Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H24ClNO2/c1-11-10-17(2,3)5-4-13(11)19-14-9-16-15(8-12(14)18)20-6-7-21-16/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyVHCYPRORCULCEH-UHFFFAOYSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine 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 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 81303298) is 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine is CC1CC(C)(C)CCC1Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is VHCYPRORCULCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-11-10-17(2,3)5-4-13(11)19-14-9-16-15(8-12(14)18)20-6-7-21-16/h8-9,11,13,19H,4-7,10H2,1-3H3.
What are the key properties of 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 309.84 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 81303298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).