4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

C17H16N2O2 — CID 13162550

IUPAC4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNc2ccnc3ccccc23)cc1O
InChIInChI=1S/C17H16N2O2/c20-16-6-5-12(11-17(16)21)7-9-18-15-8-10-19-14-4-2-1-3-13(14)15/h1-6,8,10-11,20-21H,7,9H2,(H,18,19)
InChIKeyARHWOFZSQJCXJR-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.30
Rot. Bonds4

About 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol (PubChem CID 13162550) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol
PubChem CID13162550
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNc2ccnc3ccccc23)cc1O
InChIInChI=1S/C17H16N2O2/c20-16-6-5-12(11-17(16)21)7-9-18-15-8-10-19-14-4-2-1-3-13(14)15/h1-6,8,10-11,20-21H,7,9H2,(H,18,19)
InChIKeyARHWOFZSQJCXJR-UHFFFAOYSA-N
XLogP3.30
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.30
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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Related Compounds

CID 5459346
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CID 5328853
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CID 25023828
CID 25023828
CID 25023830
CID 25023830
CID 135402848
CID 135402848
CID 135453851
CID 135453851
CID 644901
CID 644901
CID 741423
CID 741423
CID 655278
CID 655278
CID 135469328
CID 135469328
CID 951116
CID 951116
CID 965016
CID 965016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol (CID 13162550) is 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol is Oc1ccc(CCNc2ccnc3ccccc23)cc1O.
What is the InChIKey of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol?
The InChIKey is ARHWOFZSQJCXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-16-6-5-12(11-17(16)21)7-9-18-15-8-10-19-14-4-2-1-3-13(14)15/h1-6,8,10-11,20-21H,7,9H2,(H,18,19).
What are the key properties of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol?
4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 280.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 13162550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).