1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C13H19NO2 — CID 82021510

IUPAC1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCC(C)CC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3
InChIKeyJTQIDIWFNQOTSR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.33
Rot. Bonds2

About 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 82021510) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID82021510
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCC(C)CC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3
InChIKeyJTQIDIWFNQOTSR-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 82021510) is 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CC(C)CC1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is JTQIDIWFNQOTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 221.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 82021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).