4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline

C13H18N2O3 — CID 155137381

IUPAC4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCc1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-2-10-5-6-12(13(8-10)15(16)17)14-9-11-4-3-7-18-11/h5-6,8,11,14H,2-4,7,9H2,1H3
InChIKeyOIMMUFOCEOQYKU-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.75
Rot. Bonds5

About 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline

4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 155137381) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID155137381
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCc1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-2-10-5-6-12(13(8-10)15(16)17)14-9-11-4-3-7-18-11/h5-6,8,11,14H,2-4,7,9H2,1H3
InChIKeyOIMMUFOCEOQYKU-UHFFFAOYSA-N
XLogP2.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.75
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

N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 155137381) is 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline is CCc1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is OIMMUFOCEOQYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-10-5-6-12(13(8-10)15(16)17)14-9-11-4-3-7-18-11/h5-6,8,11,14H,2-4,7,9H2,1H3.
What are the key properties of 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 250.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 155137381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).