1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine

C18H27NO2 — CID 81021879

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)(C)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27NO2/c1-18(2)7-6-14(12-19-3)15(11-18)13-4-5-16-17(10-13)21-9-8-20-16/h4-5,10,14-15,19H,6-9,11-12H2,1-3H3
InChIKeyPWBOMCLLMCDVJF-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.59
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine (PubChem CID 81021879) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
PubChem CID81021879
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)(C)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27NO2/c1-18(2)7-6-14(12-19-3)15(11-18)13-4-5-16-17(10-13)21-9-8-20-16/h4-5,10,14-15,19H,6-9,11-12H2,1-3H3
InChIKeyPWBOMCLLMCDVJF-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine 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 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine (CID 81021879) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine is CNCC1CCC(C)(C)CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine?
The InChIKey is PWBOMCLLMCDVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2)7-6-14(12-19-3)15(11-18)13-4-5-16-17(10-13)21-9-8-20-16/h4-5,10,14-15,19H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine has a molecular weight of 289.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81021879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).