2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol

C16H24N2O2 — CID 107711485

IUPAC2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C16H24N2O2/c1-10(16-14(19)6-3-7-15(16)20)18-8-11-4-2-5-13(17)12(11)9-18/h3,6-7,10-13,19-20H,2,4-5,8-9,17H2,1H3
InChIKeyZPHANVKNMLAZOV-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.22
Rot. Bonds2

About 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol

2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol (PubChem CID 107711485) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol
PubChem CID107711485
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C16H24N2O2/c1-10(16-14(19)6-3-7-15(16)20)18-8-11-4-2-5-13(17)12(11)9-18/h3,6-7,10-13,19-20H,2,4-5,8-9,17H2,1H3
InChIKeyZPHANVKNMLAZOV-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol (CID 107711485) is 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol is CC(c1c(O)cccc1O)N1CC2CCCC(N)C2C1.
What is the InChIKey of 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol?
The InChIKey is ZPHANVKNMLAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-10(16-14(19)6-3-7-15(16)20)18-8-11-4-2-5-13(17)12(11)9-18/h3,6-7,10-13,19-20H,2,4-5,8-9,17H2,1H3.
What are the key properties of 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol?
2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol has a molecular weight of 276.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).