2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline

C13H18N2O3 — CID 124679742

IUPAC2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
SMILESC[C@H](Nc1ccccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H18N2O3/c1-10(11-6-8-18-9-7-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyIVDAJPGBFKNUDT-JTQLQIEISA-N
MW250.30 g/mol
LogP2.82
Rot. Bonds4

About 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline

2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline (PubChem CID 124679742) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
PubChem CID124679742
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
SMILESC[C@H](Nc1ccccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H18N2O3/c1-10(11-6-8-18-9-7-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyIVDAJPGBFKNUDT-JTQLQIEISA-N
XLogP2.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.82
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

2-methyl-N-[1-(oxan-4-yl)ethyl]aniline
CID 115916403
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103901284
2-fluoro-N-[1-(oxan-4-yl)ethyl]aniline
CID 115921631
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-[1-(4-methylmorpholin-2-yl)ethyl]-2-nitroaniline
CID 133386498
2-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99717080
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The IUPAC name of 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline (CID 124679742) is 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline.
What is the SMILES notation for 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The canonical SMILES for 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline is C[C@H](Nc1ccccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The InChIKey is IVDAJPGBFKNUDT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(11-6-8-18-9-7-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline has a molecular weight of 250.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline is sourced from PubChem (CID 124679742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).