2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol

C16H17NO2 — CID 11777127

IUPAC2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCN1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIInChI=1S/C16H17NO2/c1-17-8-7-12-9-14(18)15(19)10-13(12)16(17)11-5-3-2-4-6-11/h2-6,9-10,16,18-19H,7-8H2,1H3
InChIKeyMLHHCALLRFUZLA-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.68
Rot. Bonds1

About 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol

2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 11777127) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Name2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID11777127
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCN1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIInChI=1S/C16H17NO2/c1-17-8-7-12-9-14(18)15(19)10-13(12)16(17)11-5-3-2-4-6-11/h2-6,9-10,16,18-19H,7-8H2,1H3
InChIKeyMLHHCALLRFUZLA-UHFFFAOYSA-N
XLogP2.68
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

Apomorphine
CID 6005
Higenamine
CID 114840
Apomorphine Hydrochloride Hemihydrate
CID 6852399
Laudanosine
CID 73397
Reticuline
CID 439653
Stepholidine
CID 6917970
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride (1:1), (6aR)-
CID 9410
(S)-Scoulerine
CID 439654
Tetrahydropapaveroline
CID 18519
(RS)-Salsolinol
CID 54456
(+-)-Laudanosine
CID 15548
(-)-Tetrahydrocolumbamine
CID 440229

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 11777127) is 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CN1CCc2cc(O)c(O)cc2C1c1ccccc1.
What is the InChIKey of 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is MLHHCALLRFUZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-17-8-7-12-9-14(18)15(19)10-13(12)16(17)11-5-3-2-4-6-11/h2-6,9-10,16,18-19H,7-8H2,1H3.
What are the key properties of 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 255.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 11777127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).