2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol

C12H15NO2 — CID 70424448

IUPAC2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol
SMILESOCC(CO)C1=NCCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-7-10(8-15)12-11-4-2-1-3-9(11)5-6-13-12/h1-4,10,14-15H,5-8H2
InChIKeyHMZNFQZDZQFVEP-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.63
Rot. Bonds3

About 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol

2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol (PubChem CID 70424448) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol
PubChem CID70424448
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol
SMILESOCC(CO)C1=NCCc2ccccc21
InChIInChI=1S/C12H15NO2/c14-7-10(8-15)12-11-4-2-1-3-9(11)5-6-13-12/h1-4,10,14-15H,5-8H2
InChIKeyHMZNFQZDZQFVEP-UHFFFAOYSA-N
XLogP0.63
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol (CID 70424448) is 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol is OCC(CO)C1=NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol?
The InChIKey is HMZNFQZDZQFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-7-10(8-15)12-11-4-2-1-3-9(11)5-6-13-12/h1-4,10,14-15H,5-8H2.
What are the key properties of 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol?
2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol has a molecular weight of 205.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-1-yl)propane-1,3-diol is sourced from PubChem (CID 70424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).