4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline

C13H18N2O3 — CID 54916885

IUPAC4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCc1ccc(NCCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-4-5-12(13(9-10)15(16)17)14-7-6-11-3-2-8-18-11/h4-5,9,11,14H,2-3,6-8H2,1H3
InChIKeyLDCGLSFAZKMAMK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.88
Rot. Bonds5

About 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline

4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline (PubChem CID 54916885) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
PubChem CID54916885
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESCc1ccc(NCCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-4-5-12(13(9-10)15(16)17)14-7-6-11-3-2-8-18-11/h4-5,9,11,14H,2-3,6-8H2,1H3
InChIKeyLDCGLSFAZKMAMK-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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

5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
5-methyl-3-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 66278945
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
6-methyl-5-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 80718009
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline (CID 54916885) is 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline is Cc1ccc(NCCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline?
The InChIKey is LDCGLSFAZKMAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-4-5-12(13(9-10)15(16)17)14-7-6-11-3-2-8-18-11/h4-5,9,11,14H,2-3,6-8H2,1H3.
What are the key properties of 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline?
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline has a molecular weight of 250.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 54916885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).