3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine

C7H14N2O2 — CID 121419738

IUPAC3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine
SMILESNC1CC2OCOC2CC1N
InChIInChI=1S/C7H14N2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h4-7H,1-3,8-9H2
InChIKeyAUXJCXKDYFGZMS-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.82
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine

3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine (PubChem CID 121419738) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine
PubChem CID121419738
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine
SMILESNC1CC2OCOC2CC1N
InChIInChI=1S/C7H14N2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h4-7H,1-3,8-9H2
InChIKeyAUXJCXKDYFGZMS-UHFFFAOYSA-N
XLogP-0.82
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6S,7S)-2-oxabicyclo[4.2.0]octan-7-amine
CID 97308025
(1S,6R)-2-oxabicyclo[4.2.0]octan-7-amine
CID 136589254
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
CID 167488948
(4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 13133853
bicyclo[4.1.0]heptane-3,4-diamine;dihydrochloride
CID 146472088
(2R,4S)-2-cyclopropyloxan-4-amine
CID 82651260
[(1R,2R)-2-aminocyclopropyl]azanium
CID 86306440
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413351
2,6-dioxabicyclo[5.1.0]octane
CID 118210494
4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 146474205
2-chlorooxolan-3-amine
CID 142661454

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine (CID 121419738) is 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine is NC1CC2OCOC2CC1N.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine?
The InChIKey is AUXJCXKDYFGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h4-7H,1-3,8-9H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine?
3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine has a molecular weight of 158.20 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diamine is sourced from PubChem (CID 121419738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).