N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline

C14H20N2O4 — CID 133399860

IUPACN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2C)CCOCC1
InChIInChI=1S/C14H20N2O4/c1-11-9-12(16(17)18)3-4-13(11)15-10-14(19-2)5-7-20-8-6-14/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyHJOYKOIQXGLFKR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.51
Rot. Bonds5

About N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline

N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline (PubChem CID 133399860) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
PubChem CID133399860
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2C)CCOCC1
InChIInChI=1S/C14H20N2O4/c1-11-9-12(16(17)18)3-4-13(11)15-10-14(19-2)5-7-20-8-6-14/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyHJOYKOIQXGLFKR-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.51
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

2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline (CID 133399860) is N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline is COC1(CNc2ccc([N+](=O)[O-])cc2C)CCOCC1.
What is the InChIKey of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is HJOYKOIQXGLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11-9-12(16(17)18)3-4-13(11)15-10-14(19-2)5-7-20-8-6-14/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline?
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 133399860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).