3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane

C22H21Cl3N2O — CID 145002031

IUPAC3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
SMILESCC.ClCc1ccc2ncc(Cl)cc2c1.OCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C10H7Cl2N.C10H8ClNO.C2H6/c11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-2/h1-4,6H,5H2;1-5,13H,6H2;1-2H3
InChIKeyQEDIDFVTSYNRSP-UHFFFAOYSA-N
MW435.78 g/mol
LogP7.03
Rot. Bonds2

About 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane

3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane (PubChem CID 145002031) has the molecular formula C22H21Cl3N2O and a molecular weight of 435.78 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
PubChem CID145002031
Molecular FormulaC22H21Cl3N2O
Molecular Weight435.78 g/mol
Exact Mass434.07
IUPAC Name3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
SMILESCC.ClCc1ccc2ncc(Cl)cc2c1.OCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C10H7Cl2N.C10H8ClNO.C2H6/c11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-2/h1-4,6H,5H2;1-5,13H,6H2;1-2H3
InChIKeyQEDIDFVTSYNRSP-UHFFFAOYSA-N
XLogP7.03
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-3-cyclopropylquinoline
CID 134178572
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
ethane;ethyl 2-[2-[2-(3-chloroquinolin-6-yl)acetyl]hydrazinyl]-2-oxoacetate
CID 145441118
2,7-bis(chloromethyl)acridine
CID 132525566
ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
CID 161474111
CID 161474111
3-chloro-6-(imidazol-1-ylmethyl)quinoline
CID 174964420
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
(2-methylquinazolin-6-yl)methanol
CID 58506565
4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid
CID 159181302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane?
The IUPAC name of 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane (CID 145002031) is 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane.
What is the SMILES notation for 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane?
The canonical SMILES for 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane is CC.ClCc1ccc2ncc(Cl)cc2c1.OCc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane?
The InChIKey is QEDIDFVTSYNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N.C10H8ClNO.C2H6/c11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-2/h1-4,6H,5H2;1-5,13H,6H2;1-2H3.
What are the key properties of 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane?
3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane has a molecular weight of 435.78 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane is sourced from PubChem (CID 145002031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).