5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline

C14H20N2O3 — CID 103990775

IUPAC5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESCc1ccc([N+](=O)[O-])c(NCCC2CCCCO2)c1
InChIInChI=1S/C14H20N2O3/c1-11-5-6-14(16(17)18)13(10-11)15-8-7-12-4-2-3-9-19-12/h5-6,10,12,15H,2-4,7-9H2,1H3
InChIKeyMWAYZIVAHISIFS-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.27
Rot. Bonds5

About 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline

5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline (PubChem CID 103990775) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
PubChem CID103990775
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESCc1ccc([N+](=O)[O-])c(NCCC2CCCCO2)c1
InChIInChI=1S/C14H20N2O3/c1-11-5-6-14(16(17)18)13(10-11)15-8-7-12-4-2-3-9-19-12/h5-6,10,12,15H,2-4,7-9H2,1H3
InChIKeyMWAYZIVAHISIFS-UHFFFAOYSA-N
XLogP3.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
6-methyl-5-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 80718009
5-methyl-3-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 66278945
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
CID 133389460

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The IUPAC name of 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline (CID 103990775) is 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline.
What is the SMILES notation for 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The canonical SMILES for 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline is Cc1ccc([N+](=O)[O-])c(NCCC2CCCCO2)c1.
What is the InChIKey of 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The InChIKey is MWAYZIVAHISIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-5-6-14(16(17)18)13(10-11)15-8-7-12-4-2-3-9-19-12/h5-6,10,12,15H,2-4,7-9H2,1H3.
What are the key properties of 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline has a molecular weight of 264.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline is sourced from PubChem (CID 103990775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).