(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol

C14H17ClN2O2 — CID 99928103

IUPAC(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol
SMILESCN(Cc1ccc2cc(Cl)ccc2n1)C[C@H](O)CO
InChIInChI=1S/C14H17ClN2O2/c1-17(8-13(19)9-18)7-12-4-2-10-6-11(15)3-5-14(10)16-12/h2-6,13,18-19H,7-9H2,1H3/t13-/m0/s1
InChIKeyXTZRZGUIKZCUJA-ZDUSSCGKSA-N
MW280.76 g/mol
LogP1.67
Rot. Bonds5

About (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol

(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol (PubChem CID 99928103) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol
PubChem CID99928103
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol
SMILESCN(Cc1ccc2cc(Cl)ccc2n1)C[C@H](O)CO
InChIInChI=1S/C14H17ClN2O2/c1-17(8-13(19)9-18)7-12-4-2-10-6-11(15)3-5-14(10)16-12/h2-6,13,18-19H,7-9H2,1H3/t13-/m0/s1
InChIKeyXTZRZGUIKZCUJA-ZDUSSCGKSA-N
XLogP1.67
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-Chlorophenyl)quinolin-4-yl]amino]propane-1,2-diol
CID 44322192
3-[[2-(3-Chloro-4-methylphenyl)quinolin-4-yl]amino]propane-1,2-diol
CID 18433071
(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol
CID 44568593
(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52946027
(2R,3R,4S)-1-[(2-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52947278
2-[4-[[(6-Chloroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]ethanol
CID 56779974
(E)-3-(6-chloro-7-fluoro-4-morpholin-4-ylquinolin-2-yl)prop-2-en-1-ol
CID 73346431
(E)-3-(6-chloroquinolin-2-yl)prop-2-en-1-ol
CID 73351038
3-(3,6-Dichlorocarbazol-9-yl)propane-1,2-diol
CID 4657253
(E)-3-(6-chloro-4-morpholin-4-ylquinolin-2-yl)prop-2-en-1-ol
CID 73353991
(E)-3-[6-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)quinolin-2-yl]prop-2-en-1-ol
CID 73353992
(E)-3-[6-chloro-4-(2,6-dimethylmorpholin-4-yl)-7-fluoroquinolin-2-yl]prop-2-en-1-ol
CID 73357069

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol (CID 99928103) is (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol is CN(Cc1ccc2cc(Cl)ccc2n1)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol?
The InChIKey is XTZRZGUIKZCUJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-17(8-13(19)9-18)7-12-4-2-10-6-11(15)3-5-14(10)16-12/h2-6,13,18-19H,7-9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol?
(2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol has a molecular weight of 280.76 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-chloroquinolin-2-yl)methyl-methylamino]propane-1,2-diol is sourced from PubChem (CID 99928103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).