2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline

C12H16N4O4 — CID 63622156

IUPAC2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c17-15(18)10-1-2-11(12(7-10)16(19)20)14-6-4-9-3-5-13-8-9/h1-2,7,9,13-14H,3-6,8H2
InChIKeyMLZROTHQECAERE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.91
Rot. Bonds6

About 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline

2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 63622156) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID63622156
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c17-15(18)10-1-2-11(12(7-10)16(19)20)14-6-4-9-3-5-13-8-9/h1-2,7,9,13-14H,3-6,8H2
InChIKeyMLZROTHQECAERE-UHFFFAOYSA-N
XLogP1.91
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
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

2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
5-nitro-N-(2-pyrrolidin-3-ylethyl)pyrimidin-2-amine
CID 63622520
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[2-nitro-4-(trifluoromethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535554
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline (CID 63622156) is 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is MLZROTHQECAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-15(18)10-1-2-11(12(7-10)16(19)20)14-6-4-9-3-5-13-8-9/h1-2,7,9,13-14H,3-6,8H2.
What are the key properties of 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline?
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 280.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 63622156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).