3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol

C13H16N4O3 — CID 64541070

IUPAC3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O3/c1-8(18)11(14)7-16-12-2-3-13(17(19)20)10-6-15-5-4-9(10)12/h2-6,8,11,16,18H,7,14H2,1H3
InChIKeyGWWZPOPOWNQZEM-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.26
Rot. Bonds5

About 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol

3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol (PubChem CID 64541070) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
PubChem CID64541070
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O3/c1-8(18)11(14)7-16-12-2-3-13(17(19)20)10-6-15-5-4-9(10)12/h2-6,8,11,16,18H,7,14H2,1H3
InChIKeyGWWZPOPOWNQZEM-UHFFFAOYSA-N
XLogP1.26
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 154747629
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol?
The IUPAC name of 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol (CID 64541070) is 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol.
What is the SMILES notation for 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol?
The canonical SMILES for 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol is CC(O)C(N)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol?
The InChIKey is GWWZPOPOWNQZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(18)11(14)7-16-12-2-3-13(17(19)20)10-6-15-5-4-9(10)12/h2-6,8,11,16,18H,7,14H2,1H3.
What are the key properties of 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol?
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol has a molecular weight of 276.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol is sourced from PubChem (CID 64541070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).