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

C13H18N2O3 — CID 133273815

IUPACN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-14(10-11-6-5-9-18-11)12-7-3-4-8-13(12)15(16)17/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyIMFXPLZRRZOYEE-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.60
Rot. Bonds5

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

N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 133273815) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID133273815
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCCN(CC1CCCO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-14(10-11-6-5-9-18-11)12-7-3-4-8-13(12)15(16)17/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyIMFXPLZRRZOYEE-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
CID 71845616
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 20689597
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3350667
2-(2-aminoethyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 55234846
2-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817012
2-N-(oxolan-2-ylmethyl)-2-N-propylbenzene-1,2-diamine
CID 55174589
3-N-ethyl-3-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
CID 104540056
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 133273815) is N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline is CCN(CC1CCCO1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is IMFXPLZRRZOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-14(10-11-6-5-9-18-11)12-7-3-4-8-13(12)15(16)17/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
N-ethyl-2-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-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 133273815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).