(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine

C11H19NO2 — CID 151239969

IUPAC(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCCC1(CC)O[C@H]2[C@H](N)CC=C[C@H]2O1
InChIInChI=1S/C11H19NO2/c1-3-11(4-2)13-9-7-5-6-8(12)10(9)14-11/h5,7-10H,3-4,6,12H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyNQCCLQHXKXOCQM-BBBLOLIVSA-N
MW197.28 g/mol
LogP1.57
Rot. Bonds2

About (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine

(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine (PubChem CID 151239969) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
PubChem CID151239969
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine
SMILESCCC1(CC)O[C@H]2[C@H](N)CC=C[C@H]2O1
InChIInChI=1S/C11H19NO2/c1-3-11(4-2)13-9-7-5-6-8(12)10(9)14-11/h5,7-10H,3-4,6,12H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyNQCCLQHXKXOCQM-BBBLOLIVSA-N
XLogP1.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The IUPAC name of (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine (CID 151239969) is (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine.
What is the SMILES notation for (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The canonical SMILES for (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine is CCC1(CC)O[C@H]2[C@H](N)CC=C[C@H]2O1.
What is the InChIKey of (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
The InChIKey is NQCCLQHXKXOCQM-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-11(4-2)13-9-7-5-6-8(12)10(9)14-11/h5,7-10H,3-4,6,12H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine?
(3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine has a molecular weight of 197.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2,2-diethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-amine is sourced from PubChem (CID 151239969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).