3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol

C12H13ClN2O2 — CID 168596797

IUPAC3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1cccc2ccc(Cl)nc12
InChIInChI=1S/C12H13ClN2O2/c13-11-5-4-8-2-1-3-10(12(8)15-11)14-6-9(17)7-16/h1-5,9,14,16-17H,6-7H2
InChIKeyAOKVWJITRAWFAN-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.65
Rot. Bonds4

About 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol

3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol (PubChem CID 168596797) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol
PubChem CID168596797
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1cccc2ccc(Cl)nc12
InChIInChI=1S/C12H13ClN2O2/c13-11-5-4-8-2-1-3-10(12(8)15-11)14-6-9(17)7-16/h1-5,9,14,16-17H,6-7H2
InChIKeyAOKVWJITRAWFAN-UHFFFAOYSA-N
XLogP1.65
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol
CID 168593660
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1,2-diol
CID 168593345
3-[(7-methylquinolin-8-yl)amino]propane-1,2-diol
CID 168596036
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
CID 168595032
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
CID 168597479
3-(2,3-dihydro-1H-inden-4-ylamino)propane-1,2-diol
CID 168593617
3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
CID 168596269
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol (CID 168596797) is 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol is OCC(O)CNc1cccc2ccc(Cl)nc12.
What is the InChIKey of 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol?
The InChIKey is AOKVWJITRAWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-11-5-4-8-2-1-3-10(12(8)15-11)14-6-9(17)7-16/h1-5,9,14,16-17H,6-7H2.
What are the key properties of 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol?
3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol has a molecular weight of 252.70 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168596797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).