2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol

C13H16ClN3O — CID 82572452

IUPAC2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol
SMILESCNc1cnc(N(C)CCO)c2c(Cl)cccc12
InChIInChI=1S/C13H16ClN3O/c1-15-11-8-16-13(17(2)6-7-18)12-9(11)4-3-5-10(12)14/h3-5,8,15,18H,6-7H2,1-2H3
InChIKeyRRXRXNJKVOHLMY-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.36
Rot. Bonds4

About 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol

2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol (PubChem CID 82572452) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol
PubChem CID82572452
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol
SMILESCNc1cnc(N(C)CCO)c2c(Cl)cccc12
InChIInChI=1S/C13H16ClN3O/c1-15-11-8-16-13(17(2)6-7-18)12-9(11)4-3-5-10(12)14/h3-5,8,15,18H,6-7H2,1-2H3
InChIKeyRRXRXNJKVOHLMY-UHFFFAOYSA-N
XLogP2.36
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-1-N,1-N-dimethyl-4-N-propan-2-ylisoquinoline-1,4-diamine
CID 82572449
2-[(3-chloro-2-pyridinyl)-methylamino]ethanol
CID 10241546
2-[[5-chloro-2-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]-methylamino]ethanol
CID 133381559
2-[4-[(5-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 154725886
2-[methyl-[6-[1-(methylamino)propyl]-3-pyridinyl]amino]ethanol
CID 112584231
2-[(2-hydrazinylquinazolin-4-yl)-methylamino]ethanol
CID 80943316
2-[(2-aminoquinazolin-4-yl)-methylamino]ethanol
CID 80773437
2-[methyl-(3,5,6-trichloropyrazin-2-yl)amino]ethanol
CID 21429941
2-[2-hydroxyethyl-[[6-(methylamino)-2-pyridinyl]methyl]amino]ethanol
CID 79243182
7-ethyl-1-N,1-N,4-N-trimethylisoquinoline-1,4-diamine
CID 82572376
2-[(6-chloro-5-pyrrol-1-ylpyrimidin-4-yl)-methylamino]ethanol
CID 102402729
5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
CID 71203941

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol?
The IUPAC name of 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol (CID 82572452) is 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol is CNc1cnc(N(C)CCO)c2c(Cl)cccc12.
What is the InChIKey of 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol?
The InChIKey is RRXRXNJKVOHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-15-11-8-16-13(17(2)6-7-18)12-9(11)4-3-5-10(12)14/h3-5,8,15,18H,6-7H2,1-2H3.
What are the key properties of 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol?
2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol has a molecular weight of 265.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-4-(methylamino)isoquinolin-1-yl]-methylamino]ethanol is sourced from PubChem (CID 82572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).