2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline

C13H17BrN2O3 — CID 103990617

IUPAC2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCCCO2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-9-10(16(17)18)4-5-13(12)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2
InChIKeyJZGJNDFXRRHJTE-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.73
Rot. Bonds5

About 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline

2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline (PubChem CID 103990617) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
PubChem CID103990617
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCCCO2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-9-10(16(17)18)4-5-13(12)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2
InChIKeyJZGJNDFXRRHJTE-UHFFFAOYSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.73
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

5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318624
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
6-chloro-4-nitro-N-[2-(oxan-2-yl)ethyl]pyridin-2-amine
CID 103990720
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline (CID 103990617) is 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline is O=[N+]([O-])c1ccc(NCCC2CCCCO2)c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The InChIKey is JZGJNDFXRRHJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-9-10(16(17)18)4-5-13(12)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2.
What are the key properties of 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline has a molecular weight of 329.19 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline is sourced from PubChem (CID 103990617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).