3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine

C14H17N3O3 — CID 63382358

IUPAC3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c2cc(C(C)(C)C)c(N)nc12
InChIInChI=1S/C14H17N3O3/c1-14(2,3)9-7-8-10(17(18)19)5-6-11(20-4)12(8)16-13(9)15/h5-7H,1-4H3,(H2,15,16)
InChIKeyICTKBZNQXULATB-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.03
Rot. Bonds2

About 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine

3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine (PubChem CID 63382358) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine.

Molecular Properties

Compound Name3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine
PubChem CID63382358
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c2cc(C(C)(C)C)c(N)nc12
InChIInChI=1S/C14H17N3O3/c1-14(2,3)9-7-8-10(17(18)19)5-6-11(20-4)12(8)16-13(9)15/h5-7H,1-4H3,(H2,15,16)
InChIKeyICTKBZNQXULATB-UHFFFAOYSA-N
XLogP3.03
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

8-methoxy-3-methyl-5-nitroquinolin-2-amine
CID 63231551
3-tert-butyl-8-chloro-5-methoxyquinolin-2-amine
CID 63386357
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
CID 100936248
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
CID 157299402
CID 157299402
2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
CID 118609286
4-methoxy-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202380
9-chloro-4-methoxy-1-nitroacridine
CID 18505069
8-[(2,6-dimethoxy-3-nitrophenyl)methoxy]-2-methylquinoline
CID 10784308
6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710251
(8-methoxy-7-nitroquinolin-3-yl)methanol
CID 175831814
6-tert-butyl-2-methoxy-N,N-dimethyl-3-nitrobenzamide
CID 59675238

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine?
The IUPAC name of 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine (CID 63382358) is 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine.
What is the SMILES notation for 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine?
The canonical SMILES for 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine is COc1ccc([N+](=O)[O-])c2cc(C(C)(C)C)c(N)nc12.
What is the InChIKey of 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine?
The InChIKey is ICTKBZNQXULATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)9-7-8-10(17(18)19)5-6-11(20-4)12(8)16-13(9)15/h5-7H,1-4H3,(H2,15,16).
What are the key properties of 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine?
3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine has a molecular weight of 275.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-methoxy-5-nitroquinolin-2-amine is sourced from PubChem (CID 63382358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).