5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol

C17H16N2O2 — CID 107705516

IUPAC5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc2cnccc12)c1cc(O)cc(O)c1
InChIInChI=1S/C17H16N2O2/c1-11(13-7-14(20)9-15(21)8-13)19-17-4-2-3-12-10-18-6-5-16(12)17/h2-11,19-21H,1H3
InChIKeyYSVHVJDIWTWXDF-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.82
Rot. Bonds3

About 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol

5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol (PubChem CID 107705516) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol
PubChem CID107705516
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc2cnccc12)c1cc(O)cc(O)c1
InChIInChI=1S/C17H16N2O2/c1-11(13-7-14(20)9-15(21)8-13)19-17-4-2-3-12-10-18-6-5-16(12)17/h2-11,19-21H,1H3
InChIKeyYSVHVJDIWTWXDF-UHFFFAOYSA-N
XLogP3.82
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]isoquinolin-5-amine
CID 43681331
N-[1-(3-chloro-4-fluorophenyl)ethyl]isoquinolin-5-amine
CID 43681264
N-[1-(2,5-dimethylphenyl)ethyl]isoquinolin-5-amine
CID 43681276
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
N-[1-(1,3-thiazol-5-yl)ethyl]isoquinolin-5-amine
CID 115925880
N-[1-(2-bromophenyl)ethyl]isoquinolin-5-amine
CID 43681370
N-[(2R)-butan-2-yl]isoquinolin-5-amine
CID 93261822
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
N-[(4-propan-2-ylphenyl)methyl]isoquinolin-5-amine
CID 43229360
N-(6,6,6-trifluorohexan-2-yl)isoquinolin-5-amine
CID 116534270
N-[1-(3-bromophenyl)propyl]isoquinolin-5-amine
CID 43780492
N-[1-(3-fluorophenyl)propan-2-yl]isoquinolin-5-amine
CID 114828587

Frequently Asked Questions

What is the IUPAC name of 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol (CID 107705516) is 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol is CC(Nc1cccc2cnccc12)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is YSVHVJDIWTWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(13-7-14(20)9-15(21)8-13)19-17-4-2-3-12-10-18-6-5-16(12)17/h2-11,19-21H,1H3.
What are the key properties of 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol?
5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 280.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(isoquinolin-5-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107705516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).