4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol

C17H15ClN2O2 — CID 56840762

IUPAC4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C17H15ClN2O2/c18-12-2-3-13-14(6-8-20-15(13)10-12)19-7-5-11-1-4-16(21)17(22)9-11/h1-4,6,8-10,21-22H,5,7H2,(H,19,20)
InChIKeyDWSNZLLFABJSRZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.95
Rot. Bonds4

About 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol

4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol (PubChem CID 56840762) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol
PubChem CID56840762
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C17H15ClN2O2/c18-12-2-3-13-14(6-8-20-15(13)10-12)19-7-5-11-1-4-16(21)17(22)9-11/h1-4,6,8-10,21-22H,5,7H2,(H,19,20)
InChIKeyDWSNZLLFABJSRZ-UHFFFAOYSA-N
XLogP3.95
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol (CID 56840762) is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol is Oc1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1O.
What is the InChIKey of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol?
The InChIKey is DWSNZLLFABJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-12-2-3-13-14(6-8-20-15(13)10-12)19-7-5-11-1-4-16(21)17(22)9-11/h1-4,6,8-10,21-22H,5,7H2,(H,19,20).
What are the key properties of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol?
4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol has a molecular weight of 314.77 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 56840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).