3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol

C12H16ClNO2 — CID 171862254

IUPAC3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C12H16ClNO2/c13-6-11(15)12(16)10-3-1-2-8-7-14-5-4-9(8)10/h1-3,11-12,14-16H,4-7H2
InChIKeyFWOQMTCFZLZITF-UHFFFAOYSA-N
MW241.72 g/mol
LogP0.97
Rot. Bonds3

About 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol

3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol (PubChem CID 171862254) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
PubChem CID171862254
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C12H16ClNO2/c13-6-11(15)12(16)10-3-1-2-8-7-14-5-4-9(8)10/h1-3,11-12,14-16H,4-7H2
InChIKeyFWOQMTCFZLZITF-UHFFFAOYSA-N
XLogP0.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol (CID 171862254) is 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol is OC(CCl)C(O)c1cccc2c1CCNC2.
What is the InChIKey of 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The InChIKey is FWOQMTCFZLZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-6-11(15)12(16)10-3-1-2-8-7-14-5-4-9(8)10/h1-3,11-12,14-16H,4-7H2.
What are the key properties of 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol has a molecular weight of 241.72 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol is sourced from PubChem (CID 171862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).