N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H23NO3 — CID 64863249

IUPACN-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCc2cccc3c2OCO3)C2CCCOC21
InChIInChI=1S/C17H23NO3/c1-17(2)15(12-6-4-8-19-16(12)17)18-9-11-5-3-7-13-14(11)21-10-20-13/h3,5,7,12,15-16,18H,4,6,8-10H2,1-2H3
InChIKeyGLAUXAUBXTXCNZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.71
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64863249) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64863249
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCc2cccc3c2OCO3)C2CCCOC21
InChIInChI=1S/C17H23NO3/c1-17(2)15(12-6-4-8-19-16(12)17)18-9-11-5-3-7-13-14(11)21-10-20-13/h3,5,7,12,15-16,18H,4,6,8-10H2,1-2H3
InChIKeyGLAUXAUBXTXCNZ-UHFFFAOYSA-N
XLogP2.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865386
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
CID 75472031
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043726
(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 99851443
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64863249) is N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCc2cccc3c2OCO3)C2CCCOC21.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is GLAUXAUBXTXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)15(12-6-4-8-19-16(12)17)18-9-11-5-3-7-13-14(11)21-10-20-13/h3,5,7,12,15-16,18H,4,6,8-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 289.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64863249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).