(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine

C14H19NO3 — CID 67372159

IUPAC(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
SMILESCOc1ccc(C2OCC3CC(N)C[C@@H]3O2)cc1
InChIInChI=1S/C14H19NO3/c1-16-12-4-2-9(3-5-12)14-17-8-10-6-11(15)7-13(10)18-14/h2-5,10-11,13-14H,6-8,15H2,1H3/t10?,11?,13-,14?/m0/s1
InChIKeyPHQFLYYEVIKWBB-QHNNHONCSA-N
MW249.31 g/mol
LogP1.85
Rot. Bonds2

About (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine

(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine (PubChem CID 67372159) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine.

Molecular Properties

Compound Name(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
PubChem CID67372159
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
SMILESCOc1ccc(C2OCC3CC(N)C[C@@H]3O2)cc1
InChIInChI=1S/C14H19NO3/c1-16-12-4-2-9(3-5-12)14-17-8-10-6-11(15)7-13(10)18-14/h2-5,10-11,13-14H,6-8,15H2,1H3/t10?,11?,13-,14?/m0/s1
InChIKeyPHQFLYYEVIKWBB-QHNNHONCSA-N
XLogP1.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine?
The IUPAC name of (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine (CID 67372159) is (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine.
What is the SMILES notation for (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine?
The canonical SMILES for (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine is COc1ccc(C2OCC3CC(N)C[C@@H]3O2)cc1.
What is the InChIKey of (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine?
The InChIKey is PHQFLYYEVIKWBB-QHNNHONCSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-12-4-2-9(3-5-12)14-17-8-10-6-11(15)7-13(10)18-14/h2-5,10-11,13-14H,6-8,15H2,1H3/t10?,11?,13-,14?/m0/s1.
What are the key properties of (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine?
(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine has a molecular weight of 249.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine is sourced from PubChem (CID 67372159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).