4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol

C15H19N3O3 — CID 103696573

IUPAC4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O3/c1-10(2)13(6-8-19)17-14-3-4-15(18(20)21)12-9-16-7-5-11(12)14/h3-5,7,9-10,13,17,19H,6,8H2,1-2H3
InChIKeyOKUKRIWKZOKWSQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.96
Rot. Bonds6

About 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol

4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol (PubChem CID 103696573) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
PubChem CID103696573
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O3/c1-10(2)13(6-8-19)17-14-3-4-15(18(20)21)12-9-16-7-5-11(12)14/h3-5,7,9-10,13,17,19H,6,8H2,1-2H3
InChIKeyOKUKRIWKZOKWSQ-UHFFFAOYSA-N
XLogP2.96
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
CID 133452991
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol?
The IUPAC name of 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol (CID 103696573) is 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol?
The canonical SMILES for 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol is CC(C)C(CCO)Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol?
The InChIKey is OKUKRIWKZOKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)13(6-8-19)17-14-3-4-15(18(20)21)12-9-16-7-5-11(12)14/h3-5,7,9-10,13,17,19H,6,8H2,1-2H3.
What are the key properties of 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol?
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol has a molecular weight of 289.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol is sourced from PubChem (CID 103696573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).