2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline

C17H17N3O5 — CID 133353449

IUPAC2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-19(22)14-6-7-15(16(10-14)20(23)24)18-11-13-8-9-25-17(13)12-4-2-1-3-5-12/h1-7,10,13,17-18H,8-9,11H2
InChIKeyOGRYRMXAFOJRGS-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.69
Rot. Bonds6

About 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline

2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline (PubChem CID 133353449) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
PubChem CID133353449
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-19(22)14-6-7-15(16(10-14)20(23)24)18-11-13-8-9-25-17(13)12-4-2-1-3-5-12/h1-7,10,13,17-18H,8-9,11H2
InChIKeyOGRYRMXAFOJRGS-UHFFFAOYSA-N
XLogP3.69
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
4-chloro-2-[(2-phenyloxolan-3-yl)methylamino]benzonitrile
CID 133353309
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2-methyl-N-[(2-phenyloxolan-3-yl)methyl]quinolin-4-amine
CID 133353384
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline?
The IUPAC name of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline (CID 133353449) is 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline?
The canonical SMILES for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline is O=[N+]([O-])c1ccc(NCC2CCOC2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline?
The InChIKey is OGRYRMXAFOJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-19(22)14-6-7-15(16(10-14)20(23)24)18-11-13-8-9-25-17(13)12-4-2-1-3-5-12/h1-7,10,13,17-18H,8-9,11H2.
What are the key properties of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline?
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline has a molecular weight of 343.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline is sourced from PubChem (CID 133353449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).