N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine

C13H12N4O4 — CID 66222624

IUPACN-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c18-16(19)12-4-3-11(13(6-12)17(20)21)9-15-8-10-2-1-5-14-7-10/h1-7,15H,8-9H2
InChIKeyWIKXGIPNYJWNJX-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.19
Rot. Bonds6

About N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine

N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 66222624) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID66222624
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c18-16(19)12-4-3-11(13(6-12)17(20)21)9-15-8-10-2-1-5-14-7-10/h1-7,15H,8-9H2
InChIKeyWIKXGIPNYJWNJX-UHFFFAOYSA-N
XLogP2.19
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.19
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-[(5-fluoro-2-nitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 43443599
2-(2,4-dinitrophenyl)-N-pyridin-3-ylacetamide
CID 4631764
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398975
N'-(2,4-dinitrophenyl)-2-oxo-4-pyridin-3-ylbutanehydrazide
CID 23246538
N-methyl-1-[5-nitro-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43472667
3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine
CID 160930845
1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine (CID 66222624) is N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine is O=[N+]([O-])c1ccc(CNCc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is WIKXGIPNYJWNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c18-16(19)12-4-3-11(13(6-12)17(20)21)9-15-8-10-2-1-5-14-7-10/h1-7,15H,8-9H2.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine?
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 288.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 66222624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).