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

C15H16N2O2 — CID 10502104

IUPAC1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESNc1ccccc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C15H16N2O2/c16-12-4-2-1-3-10(12)15-11-8-14(19)13(18)7-9(11)5-6-17-15/h1-4,7-8,15,17-19H,5-6,16H2
InChIKeyBTYRRBUVVIRGAM-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.92
Rot. Bonds1

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

1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 10502104) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID10502104
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESNc1ccccc1C1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C15H16N2O2/c16-12-4-2-1-3-10(12)15-11-8-14(19)13(18)7-9(11)5-6-17-15/h1-4,7-8,15,17-19H,5-6,16H2
InChIKeyBTYRRBUVVIRGAM-UHFFFAOYSA-N
XLogP1.92
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 10502104) is 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Nc1ccccc1C1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is BTYRRBUVVIRGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-12-4-2-1-3-10(12)15-11-8-14(19)13(18)7-9(11)5-6-17-15/h1-4,7-8,15,17-19H,5-6,16H2.
What are the key properties of 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 256.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 10502104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).