6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine

C16H23NO3 — CID 64729566

IUPAC6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1CC(C)CC(Oc2cc3c(cc2N)OCCO3)C1
InChIInChI=1S/C16H23NO3/c1-10-5-11(2)7-12(6-10)20-14-9-16-15(8-13(14)17)18-3-4-19-16/h8-12H,3-7,17H2,1-2H3
InChIKeySTGYNOFOGKYXSI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.24
Rot. Bonds2

About 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine

6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 64729566) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID64729566
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1CC(C)CC(Oc2cc3c(cc2N)OCCO3)C1
InChIInChI=1S/C16H23NO3/c1-10-5-11(2)7-12(6-10)20-14-9-16-15(8-13(14)17)18-3-4-19-16/h8-12H,3-7,17H2,1-2H3
InChIKeySTGYNOFOGKYXSI-UHFFFAOYSA-N
XLogP3.24
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine (CID 64729566) is 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine is CC1CC(C)CC(Oc2cc3c(cc2N)OCCO3)C1.
What is the InChIKey of 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is STGYNOFOGKYXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-5-11(2)7-12(6-10)20-14-9-16-15(8-13(14)17)18-3-4-19-16/h8-12H,3-7,17H2,1-2H3.
What are the key properties of 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 277.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 64729566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).