3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol

C12H17NO3 — CID 103045086

IUPAC3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol
SMILESOCC(O)COc1cccc2c1CCCN2
InChIInChI=1S/C12H17NO3/c14-7-9(15)8-16-12-5-1-4-11-10(12)3-2-6-13-11/h1,4-5,9,13-15H,2-3,6-8H2
InChIKeyQDSUMWWDENKHTJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.78
Rot. Bonds4

About 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol

3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol (PubChem CID 103045086) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol
PubChem CID103045086
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol
SMILESOCC(O)COc1cccc2c1CCCN2
InChIInChI=1S/C12H17NO3/c14-7-9(15)8-16-12-5-1-4-11-10(12)3-2-6-13-11/h1,4-5,9,13-15H,2-3,6-8H2
InChIKeyQDSUMWWDENKHTJ-UHFFFAOYSA-N
XLogP0.78
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol?
The IUPAC name of 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol (CID 103045086) is 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol?
The canonical SMILES for 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol is OCC(O)COc1cccc2c1CCCN2.
What is the InChIKey of 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol?
The InChIKey is QDSUMWWDENKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-7-9(15)8-16-12-5-1-4-11-10(12)3-2-6-13-11/h1,4-5,9,13-15H,2-3,6-8H2.
What are the key properties of 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol?
3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol has a molecular weight of 223.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroquinolin-5-yloxy)propane-1,2-diol is sourced from PubChem (CID 103045086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).