N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine

C17H23N3O3 — CID 133459651

IUPACN-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
SMILESCOCCC(C)(C)CNc1cc(C)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C17H23N3O3/c1-12-10-14(18-11-17(2,3)8-9-23-4)13-6-5-7-15(20(21)22)16(13)19-12/h5-7,10H,8-9,11H2,1-4H3,(H,18,19)
InChIKeySNOXPKUPUVYPIY-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.93
Rot. Bonds7

About N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine

N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine (PubChem CID 133459651) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
PubChem CID133459651
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
SMILESCOCCC(C)(C)CNc1cc(C)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C17H23N3O3/c1-12-10-14(18-11-17(2,3)8-9-23-4)13-6-5-7-15(20(21)22)16(13)19-12/h5-7,10H,8-9,11H2,1-4H3,(H,18,19)
InChIKeySNOXPKUPUVYPIY-UHFFFAOYSA-N
XLogP3.93
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.93
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-N-(4-methoxy-2,2-dimethylbutyl)-2-methylquinolin-4-amine
CID 133459634
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
2,4-dimethyl-8-nitroquinoline
CID 608736
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
CID 133437263

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine?
The IUPAC name of N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine (CID 133459651) is N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine is COCCC(C)(C)CNc1cc(C)nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine?
The InChIKey is SNOXPKUPUVYPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-10-14(18-11-17(2,3)8-9-23-4)13-6-5-7-15(20(21)22)16(13)19-12/h5-7,10H,8-9,11H2,1-4H3,(H,18,19).
What are the key properties of N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine?
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine has a molecular weight of 317.39 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 133459651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).