3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

C13H18N2O3 — CID 115886075

IUPAC3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCc1cc(NC(C)C2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-7-12(3-4-13(9)15(16)17)14-10(2)11-5-6-18-8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3
InChIKeyUQESPRLYMWPTPU-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (PubChem CID 115886075) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
PubChem CID115886075
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCc1cc(NC(C)C2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-7-12(3-4-13(9)15(16)17)14-10(2)11-5-6-18-8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3
InChIKeyUQESPRLYMWPTPU-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103472104
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956
2,4-dimethyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115925815
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
5-nitro-N-[1-(oxolan-3-yl)ethyl]pyridin-2-amine
CID 113243988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (CID 115886075) is 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is Cc1cc(NC(C)C2CCOC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The InChIKey is UQESPRLYMWPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-7-12(3-4-13(9)15(16)17)14-10(2)11-5-6-18-8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline has a molecular weight of 250.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is sourced from PubChem (CID 115886075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).