1-(2-methylquinolin-6-yl)butane-1,2,4-triol

C14H17NO3 — CID 171873072

IUPAC1-(2-methylquinolin-6-yl)butane-1,2,4-triol
SMILESCc1ccc2cc(C(O)C(O)CCO)ccc2n1
InChIInChI=1S/C14H17NO3/c1-9-2-3-10-8-11(4-5-12(10)15-9)14(18)13(17)6-7-16/h2-5,8,13-14,16-18H,6-7H2,1H3
InChIKeyKHHISSRLDCODQV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.32
Rot. Bonds4

About 1-(2-methylquinolin-6-yl)butane-1,2,4-triol

1-(2-methylquinolin-6-yl)butane-1,2,4-triol (PubChem CID 171873072) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2-methylquinolin-6-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-methylquinolin-6-yl)butane-1,2,4-triol
PubChem CID171873072
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2-methylquinolin-6-yl)butane-1,2,4-triol
SMILESCc1ccc2cc(C(O)C(O)CCO)ccc2n1
InChIInChI=1S/C14H17NO3/c1-9-2-3-10-8-11(4-5-12(10)15-9)14(18)13(17)6-7-16/h2-5,8,13-14,16-18H,6-7H2,1H3
InChIKeyKHHISSRLDCODQV-UHFFFAOYSA-N
XLogP1.32
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-1-(2-methylquinolin-6-yl)butane-1,2-diol
CID 171890989
4-amino-3-(2-methylquinolin-6-yl)butan-1-ol
CID 105379707
2-methyl-1-(2-methylquinolin-6-yl)butan-1-ol
CID 81215900
3-azido-1-(2-methylquinolin-6-yl)propane-1,2-diol
CID 170826793
1-(2-methylquinolin-6-yl)propan-1-ol
CID 81216711
3-(2-methylquinolin-6-yl)-3-(propylamino)propan-1-ol
CID 105379697
1-(2,6-dimethyl-4-pyridinyl)butane-1,2,4-triol
CID 171872037
3-(dimethylamino)-1-(2-methylquinolin-6-yl)propan-1-ol
CID 113291153
4-hydroxy-3-methyl-4-(2-methylquinolin-6-yl)butanoic acid
CID 105379295
2-[hydroxy-(2-methylquinolin-6-yl)methyl]-3-methylbutanoic acid
CID 105379523
1-(3-hydroxy-6-methyl-2-pyridinyl)butane-1,2,4-triol
CID 171872087
ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate
CID 105379517

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-6-yl)butane-1,2,4-triol?
The IUPAC name of 1-(2-methylquinolin-6-yl)butane-1,2,4-triol (CID 171873072) is 1-(2-methylquinolin-6-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-methylquinolin-6-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-methylquinolin-6-yl)butane-1,2,4-triol is Cc1ccc2cc(C(O)C(O)CCO)ccc2n1.
What is the InChIKey of 1-(2-methylquinolin-6-yl)butane-1,2,4-triol?
The InChIKey is KHHISSRLDCODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-2-3-10-8-11(4-5-12(10)15-9)14(18)13(17)6-7-16/h2-5,8,13-14,16-18H,6-7H2,1H3.
What are the key properties of 1-(2-methylquinolin-6-yl)butane-1,2,4-triol?
1-(2-methylquinolin-6-yl)butane-1,2,4-triol has a molecular weight of 247.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-6-yl)butane-1,2,4-triol is sourced from PubChem (CID 171873072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).