4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol

C16H17NO2 — CID 3044540

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol
SMILESOc1ccc(CC2NCCc3ccccc32)cc1O
InChIInChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
InChIKeyVWTDJIDABVMGQN-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.53
Rot. Bonds2

About 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol

4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol (PubChem CID 3044540) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol
PubChem CID3044540
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol
SMILESOc1ccc(CC2NCCc3ccccc32)cc1O
InChIInChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
InChIKeyVWTDJIDABVMGQN-UHFFFAOYSA-N
XLogP2.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.53
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 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol (CID 3044540) is 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol is Oc1ccc(CC2NCCc3ccccc32)cc1O.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol?
The InChIKey is VWTDJIDABVMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2.
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol?
4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol has a molecular weight of 255.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 3044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).