N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine

C16H21N3O2 — CID 63198005

IUPACN,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])c2cccnc12)C(C)(C)C
InChIInChI=1S/C16H21N3O2/c1-16(2,3)14(17-4)10-11-7-8-13(19(20)21)12-6-5-9-18-15(11)12/h5-9,14,17H,10H2,1-4H3
InChIKeyXLKHUUMCTXURTL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.32
Rot. Bonds4

About N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine

N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine (PubChem CID 63198005) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
PubChem CID63198005
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])c2cccnc12)C(C)(C)C
InChIInChI=1S/C16H21N3O2/c1-16(2,3)14(17-4)10-11-7-8-13(19(20)21)12-6-5-9-18-15(11)12/h5-9,14,17H,10H2,1-4H3
InChIKeyXLKHUUMCTXURTL-UHFFFAOYSA-N
XLogP3.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.32
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

8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
N-ethyl-1-(5-nitroquinolin-8-yl)pentan-2-amine
CID 63198504
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924
N-methyl-3-(8-nitroquinolin-5-yl)butan-2-amine
CID 63199554
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
N-methyl-2-(8-nitroquinolin-5-yl)pentan-3-amine
CID 63561738

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine (CID 63198005) is N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine is CNC(Cc1ccc([N+](=O)[O-])c2cccnc12)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine?
The InChIKey is XLKHUUMCTXURTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)14(17-4)10-11-7-8-13(19(20)21)12-6-5-9-18-15(11)12/h5-9,14,17H,10H2,1-4H3.
What are the key properties of N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine?
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine is sourced from PubChem (CID 63198005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).