(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine

C14H19NO2 — CID 163796053

IUPAC(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine
SMILESCCOc1ccc2c(c1N)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C14H19NO2/c1-2-16-12-8-7-10-9-5-3-4-6-11(9)17-14(10)13(12)15/h7-9,11H,2-6,15H2,1H3/t9-,11+/m0/s1
InChIKeyNAWFGBBTZXQUQT-GXSJLCMTSA-N
MW233.31 g/mol
LogP3.09
Rot. Bonds2

About (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine

(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine (PubChem CID 163796053) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine.

Molecular Properties

Compound Name(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine
PubChem CID163796053
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine
SMILESCCOc1ccc2c(c1N)O[C@@H]1CCCC[C@@H]21
InChIInChI=1S/C14H19NO2/c1-2-16-12-8-7-10-9-5-3-4-6-11(9)17-14(10)13(12)15/h7-9,11H,2-6,15H2,1H3/t9-,11+/m0/s1
InChIKeyNAWFGBBTZXQUQT-GXSJLCMTSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine?
The IUPAC name of (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine (CID 163796053) is (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine.
What is the SMILES notation for (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine?
The canonical SMILES for (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine is CCOc1ccc2c(c1N)O[C@@H]1CCCC[C@@H]21.
What is the InChIKey of (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine?
The InChIKey is NAWFGBBTZXQUQT-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-16-12-8-7-10-9-5-3-4-6-11(9)17-14(10)13(12)15/h7-9,11H,2-6,15H2,1H3/t9-,11+/m0/s1.
What are the key properties of (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine?
(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine has a molecular weight of 233.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine is sourced from PubChem (CID 163796053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).