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

C13H18N2O3 — CID 133274078

IUPACN-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-2-14(10-13-4-3-9-18-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3
InChIKeyHCPOLHGJTSZIJJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.60
Rot. Bonds5

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

N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 133274078) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID133274078
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-2-14(10-13-4-3-9-18-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3
InChIKeyHCPOLHGJTSZIJJ-UHFFFAOYSA-N
XLogP2.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817545
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 57108655
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
(N-ethyl-4-nitroanilino)methanol
CID 19938996
N-ethyl-4-[(2-methoxyethylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060813
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 671903

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline (CID 133274078) is N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline is CCN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is HCPOLHGJTSZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-14(10-13-4-3-9-18-13)11-5-7-12(8-6-11)15(16)17/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline?
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 250.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 133274078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).