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

C17H18N2O3 — CID 70111216

IUPAC4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate
SMILESO.Oc1ccc(CCNc2ccnc3ccccc23)cc1O
InChIInChI=1S/C17H16N2O2.H2O/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);1H2
InChIKeyVGMKMFUREGPNCD-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.48
Rot. Bonds4

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

4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate (PubChem CID 70111216) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate.

Molecular Properties

Compound Name4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate
PubChem CID70111216
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate
SMILESO.Oc1ccc(CCNc2ccnc3ccccc23)cc1O
InChIInChI=1S/C17H16N2O2.H2O/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);1H2
InChIKeyVGMKMFUREGPNCD-UHFFFAOYSA-N
XLogP2.48
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.48
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

N-(2-pyridin-3-ylethyl)quinolin-4-amine
CID 61339909
N-[2-(2-methylphenyl)ethyl]quinolin-4-amine
CID 79755193
N-[2-(furan-2-yl)ethyl]quinolin-4-amine
CID 61341916
N-methyl-N'-quinolin-4-ylethane-1,2-diamine
CID 62658935
4-[2-(acridin-10-ium-9-ylamino)ethyl]benzene-1,2-diol chloride
CID 53464134
4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide
CID 3031525
N-(5-chloropentyl)quinolin-4-amine
CID 107320544
N-ethylquinolin-4-amine
CID 15306588
N'-quinolin-4-ylpentane-1,5-diamine
CID 107323516
4-[2-[(5-methylquinazolin-4-yl)amino]ethyl]benzene-1,2-diol
CID 133349192
N-[[2-[(quinolin-4-ylamino)methyl]phenyl]methyl]quinolin-4-amine
CID 67723222
4-[2-[(2-methylquinolin-4-yl)amino]ethyl]phenol
CID 61238902

Frequently Asked Questions

What is the IUPAC name of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate?
The IUPAC name of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate (CID 70111216) is 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate.
What is the SMILES notation for 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate?
The canonical SMILES for 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate is O.Oc1ccc(CCNc2ccnc3ccccc23)cc1O.
What is the InChIKey of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate?
The InChIKey is VGMKMFUREGPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.H2O/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);1H2.
What are the key properties of 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate?
4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate has a molecular weight of 298.34 g/mol, XLogP of 2.48, 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;hydrate is sourced from PubChem (CID 70111216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).