N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine

C11H17NO2 — CID 170241488

IUPACN-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine
SMILESCNC1=CC2OCCCCOC2C=C1
InChIInChI=1S/C11H17NO2/c1-12-9-4-5-10-11(8-9)14-7-3-2-6-13-10/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyOLQWRQDVVJRJRL-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.22
Rot. Bonds1

About N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine

N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine (PubChem CID 170241488) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine.

Molecular Properties

Compound NameN-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine
PubChem CID170241488
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC NameN-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine
SMILESCNC1=CC2OCCCCOC2C=C1
InChIInChI=1S/C11H17NO2/c1-12-9-4-5-10-11(8-9)14-7-3-2-6-13-10/h4-5,8,10-12H,2-3,6-7H2,1H3
InChIKeyOLQWRQDVVJRJRL-UHFFFAOYSA-N
XLogP1.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine?
The IUPAC name of N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine (CID 170241488) is N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine.
What is the SMILES notation for N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine?
The canonical SMILES for N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine is CNC1=CC2OCCCCOC2C=C1.
What is the InChIKey of N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine?
The InChIKey is OLQWRQDVVJRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-12-9-4-5-10-11(8-9)14-7-3-2-6-13-10/h4-5,8,10-12H,2-3,6-7H2,1H3.
What are the key properties of N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine?
N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine has a molecular weight of 195.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3,4,5,6a,10a-hexahydro-1,6-benzodioxocin-8-amine is sourced from PubChem (CID 170241488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).