N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine

C17H21N3O4 — CID 75476726

IUPACN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
SMILESCOC1(CNc2cc(C)nc3ccc([N+](=O)[O-])cc23)CCOCC1
InChIInChI=1S/C17H21N3O4/c1-12-9-16(18-11-17(23-2)5-7-24-8-6-17)14-10-13(20(21)22)3-4-15(14)19-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,19)
InChIKeyOBHOKNLWGSCPSZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.06
Rot. Bonds5

About N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine

N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine (PubChem CID 75476726) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
PubChem CID75476726
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
SMILESCOC1(CNc2cc(C)nc3ccc([N+](=O)[O-])cc23)CCOCC1
InChIInChI=1S/C17H21N3O4/c1-12-9-16(18-11-17(23-2)5-7-24-8-6-17)14-10-13(20(21)22)3-4-15(14)19-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,19)
InChIKeyOBHOKNLWGSCPSZ-UHFFFAOYSA-N
XLogP3.06
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
2-[(2-methyl-6-nitroquinolin-4-yl)amino]propan-1-ol
CID 75520155
4-(2-methyl-6-nitroquinolin-4-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 75502395
N-(2-methyl-6-nitroquinolin-4-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86793217
N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
CID 133473539
2-ethoxy-N-(2-methyl-6-nitroquinolin-4-yl)propanamide
CID 86793222
2-methyl-6-nitroquinolin-4-amine
CID 11735841

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine?
The IUPAC name of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine (CID 75476726) is N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine.
What is the SMILES notation for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine?
The canonical SMILES for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine is COC1(CNc2cc(C)nc3ccc([N+](=O)[O-])cc23)CCOCC1.
What is the InChIKey of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine?
The InChIKey is OBHOKNLWGSCPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-9-16(18-11-17(23-2)5-7-24-8-6-17)14-10-13(20(21)22)3-4-15(14)19-12/h3-4,9-10H,5-8,11H2,1-2H3,(H,18,19).
What are the key properties of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine?
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine has a molecular weight of 331.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine is sourced from PubChem (CID 75476726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).