1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine

C11H21NO2 — CID 167488948

IUPAC1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
SMILESCCC(N)CC1CCC2OCOC2C1
InChIInChI=1S/C11H21NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h8-11H,2-7,12H2,1H3
InChIKeyLVVLDURJRHLPDB-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.66
Rot. Bonds3

About 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine

1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine (PubChem CID 167488948) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
PubChem CID167488948
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
SMILESCCC(N)CC1CCC2OCOC2C1
InChIInChI=1S/C11H21NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h8-11H,2-7,12H2,1H3
InChIKeyLVVLDURJRHLPDB-UHFFFAOYSA-N
XLogP1.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine?
The IUPAC name of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine (CID 167488948) is 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine.
What is the SMILES notation for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine?
The canonical SMILES for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine is CCC(N)CC1CCC2OCOC2C1.
What is the InChIKey of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine?
The InChIKey is LVVLDURJRHLPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h8-11H,2-7,12H2,1H3.
What are the key properties of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine?
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine has a molecular weight of 199.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine is sourced from PubChem (CID 167488948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).