4-nitro-N-(pyridin-4-ylmethyl)aniline

C12H11N3O2 — CID 3927656

IUPAC4-nitro-N-(pyridin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-3-1-11(2-4-12)14-9-10-5-7-13-8-6-10/h1-8,14H,9H2
InChIKeyIRAQCAZDHFQRFW-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.60
Rot. Bonds4

About 4-nitro-N-(pyridin-4-ylmethyl)aniline

4-nitro-N-(pyridin-4-ylmethyl)aniline (PubChem CID 3927656) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-nitro-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(pyridin-4-ylmethyl)aniline
PubChem CID3927656
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-nitro-N-(pyridin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccncc2)cc1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-3-1-11(2-4-12)14-9-10-5-7-13-8-6-10/h1-8,14H,9H2
InChIKeyIRAQCAZDHFQRFW-UHFFFAOYSA-N
XLogP2.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.60
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

4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
3-hydrazinyl-5-nitro-N-(pyridin-4-ylmethyl)aniline
CID 80943435
4-nitropyridine;hydrate
CID 132647818
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
2-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 106192668
3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 99835552

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 4-nitro-N-(pyridin-4-ylmethyl)aniline (CID 3927656) is 4-nitro-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 4-nitro-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 4-nitro-N-(pyridin-4-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccncc2)cc1.
What is the InChIKey of 4-nitro-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is IRAQCAZDHFQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-15(17)12-3-1-11(2-4-12)14-9-10-5-7-13-8-6-10/h1-8,14H,9H2.
What are the key properties of 4-nitro-N-(pyridin-4-ylmethyl)aniline?
4-nitro-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 229.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 3927656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).