7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine

C8H11NO2 — CID 89246019

IUPAC7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine
SMILESNCC1=CCC2OCOC2=C1
InChIInChI=1S/C8H11NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1,3,7H,2,4-5,9H2
InChIKeyALZKYOROFDTWKZ-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.53
Rot. Bonds1

About 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine

7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine (PubChem CID 89246019) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine.

Molecular Properties

Compound Name7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine
PubChem CID89246019
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine
SMILESNCC1=CCC2OCOC2=C1
InChIInChI=1S/C8H11NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1,3,7H,2,4-5,9H2
InChIKeyALZKYOROFDTWKZ-UHFFFAOYSA-N
XLogP0.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine?
The IUPAC name of 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine (CID 89246019) is 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine.
What is the SMILES notation for 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine?
The canonical SMILES for 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine is NCC1=CCC2OCOC2=C1.
What is the InChIKey of 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine?
The InChIKey is ALZKYOROFDTWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1,3,7H,2,4-5,9H2.
What are the key properties of 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine?
7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine has a molecular weight of 153.18 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a-dihydro-1,3-benzodioxol-5-ylmethanamine is sourced from PubChem (CID 89246019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).