2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C14H22N2O — CID 113414683

IUPAC2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCC(c1ccoc1)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H22N2O/c1-10(12-5-6-17-9-12)16-7-11-3-2-4-14(15)13(11)8-16/h5-6,9-11,13-14H,2-4,7-8,15H2,1H3
InChIKeyHBNSPLHTVRTSNB-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.40
Rot. Bonds2

About 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 113414683) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID113414683
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCC(c1ccoc1)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H22N2O/c1-10(12-5-6-17-9-12)16-7-11-3-2-4-14(15)13(11)8-16/h5-6,9-11,13-14H,2-4,7-8,15H2,1H3
InChIKeyHBNSPLHTVRTSNB-UHFFFAOYSA-N
XLogP2.40
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 113414683) is 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is CC(c1ccoc1)N1CC2CCCC(N)C2C1.
What is the InChIKey of 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is HBNSPLHTVRTSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(12-5-6-17-9-12)16-7-11-3-2-4-14(15)13(11)8-16/h5-6,9-11,13-14H,2-4,7-8,15H2,1H3.
What are the key properties of 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 234.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 113414683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).