N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline

C13H18N2O4 — CID 107352339

IUPACN-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
SMILESCNc1c(COC2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-14-13-10(3-2-4-12(13)15(16)17)9-19-11-5-7-18-8-6-11/h2-4,11,14H,5-9H2,1H3
InChIKeyPCRVPLYBPIEWJS-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds5

About N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline

N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline (PubChem CID 107352339) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
PubChem CID107352339
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
SMILESCNc1c(COC2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-14-13-10(3-2-4-12(13)15(16)17)9-19-11-5-7-18-8-6-11/h2-4,11,14H,5-9H2,1H3
InChIKeyPCRVPLYBPIEWJS-UHFFFAOYSA-N
XLogP2.33
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
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-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
CID 107352397
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline?
The IUPAC name of N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline (CID 107352339) is N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline.
What is the SMILES notation for N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline?
The canonical SMILES for N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline is CNc1c(COC2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline?
The InChIKey is PCRVPLYBPIEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-13-10(3-2-4-12(13)15(16)17)9-19-11-5-7-18-8-6-11/h2-4,11,14H,5-9H2,1H3.
What are the key properties of N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline?
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline has a molecular weight of 266.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline is sourced from PubChem (CID 107352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).