2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine

C11H16N2O3 — CID 154298883

IUPAC2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine
SMILESCc1cccc(C)c1OCCNC[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-9-4-3-5-10(2)11(9)16-7-6-12-8-13(14)15/h3-5,12H,6-8H2,1-2H3
InChIKeyZYNOVXKGDBESSC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.51
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine

2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine (PubChem CID 154298883) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine
PubChem CID154298883
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine
SMILESCc1cccc(C)c1OCCNC[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-9-4-3-5-10(2)11(9)16-7-6-12-8-13(14)15/h3-5,12H,6-8H2,1-2H3
InChIKeyZYNOVXKGDBESSC-UHFFFAOYSA-N
XLogP1.51
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
N-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
CID 2276677
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
1,3-dimethyl-2-propoxybenzene
CID 579040
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
4-[[3-(2,6-dimethylphenoxy)propylamino]methyl]phenol
CID 122574298
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine (CID 154298883) is 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine is Cc1cccc(C)c1OCCNC[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine?
The InChIKey is ZYNOVXKGDBESSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9-4-3-5-10(2)11(9)16-7-6-12-8-13(14)15/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine?
2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine has a molecular weight of 224.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-(nitromethyl)ethanamine is sourced from PubChem (CID 154298883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).