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

C17H19NO2 — CID 96961625

IUPAC(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)[C@H](CCc1ccccc1)NCC2
InChIInChI=1S/C17H19NO2/c19-16-10-13-8-9-18-15(14(13)11-17(16)20)7-6-12-4-2-1-3-5-12/h1-5,10-11,15,18-20H,6-9H2/t15-/m0/s1
InChIKeyRDKWHSLKQHZVFJ-HNNXBMFYSA-N
MW269.34 g/mol
LogP2.92
Rot. Bonds3

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

(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 96961625) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID96961625
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)[C@H](CCc1ccccc1)NCC2
InChIInChI=1S/C17H19NO2/c19-16-10-13-8-9-18-15(14(13)11-17(16)20)7-6-12-4-2-1-3-5-12/h1-5,10-11,15,18-20H,6-9H2/t15-/m0/s1
InChIKeyRDKWHSLKQHZVFJ-HNNXBMFYSA-N
XLogP2.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.92
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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Related Compounds

1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 12743117
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10502104
7-methoxy-1-(3-phenylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778860
1-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 21494271
(1S)-1-(cyclohexylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96991114
4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide
CID 162881214

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 96961625) is (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)[C@H](CCc1ccccc1)NCC2.
What is the InChIKey of (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is RDKWHSLKQHZVFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-16-10-13-8-9-18-15(14(13)11-17(16)20)7-6-12-4-2-1-3-5-12/h1-5,10-11,15,18-20H,6-9H2/t15-/m0/s1.
What are the key properties of (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 269.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 96961625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).