3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine

C15H19N3O2 — CID 63196644

IUPAC3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-15(2,3)14(16)8-10-4-5-13(18(19)20)12-9-17-7-6-11(10)12/h4-7,9,14H,8,16H2,1-3H3
InChIKeyHRCJMSZIHUVJKX-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.06
Rot. Bonds3

About 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine

3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine (PubChem CID 63196644) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
PubChem CID63196644
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-15(2,3)14(16)8-10-4-5-13(18(19)20)12-9-17-7-6-11(10)12/h4-7,9,14H,8,16H2,1-3H3
InChIKeyHRCJMSZIHUVJKX-UHFFFAOYSA-N
XLogP3.06
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine (CID 63196644) is 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine is CC(C)(C)C(N)Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine?
The InChIKey is HRCJMSZIHUVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)14(16)8-10-4-5-13(18(19)20)12-9-17-7-6-11(10)12/h4-7,9,14H,8,16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine?
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine has a molecular weight of 273.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine is sourced from PubChem (CID 63196644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).