1-(4-nitrophenyl)-1-pyridin-4-ylethanamine

C13H13N3O2 — CID 67390601

IUPAC1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
SMILESCC(N)(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O2/c1-13(14,11-6-8-15-9-7-11)10-2-4-12(5-3-10)16(17)18/h2-9H,14H2,1H3
InChIKeyKZMCQBOTHDSYNF-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine

1-(4-nitrophenyl)-1-pyridin-4-ylethanamine (PubChem CID 67390601) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
PubChem CID67390601
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
SMILESCC(N)(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O2/c1-13(14,11-6-8-15-9-7-11)10-2-4-12(5-3-10)16(17)18/h2-9H,14H2,1H3
InChIKeyKZMCQBOTHDSYNF-UHFFFAOYSA-N
XLogP2.21
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.21
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-nitropyridine;hydrate
CID 132647818
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
CID 162034271
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
CID 57404095
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine?
The IUPAC name of 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine (CID 67390601) is 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine?
The canonical SMILES for 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine is CC(N)(c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine?
The InChIKey is KZMCQBOTHDSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(14,11-6-8-15-9-7-11)10-2-4-12(5-3-10)16(17)18/h2-9H,14H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine?
1-(4-nitrophenyl)-1-pyridin-4-ylethanamine has a molecular weight of 243.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-1-pyridin-4-ylethanamine is sourced from PubChem (CID 67390601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).