6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline

C26H30N6O2 — CID 157232764

IUPAC6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESCC.Nc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O2.C12H13N3.C2H6/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;13-10-3-1-9(2-4-10)7-12-6-5-11(14)8-15-12;1-2/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-2H3
InChIKeyAUHDKJBUOAZONK-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.03
Rot. Bonds5

About 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline

6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline (PubChem CID 157232764) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
PubChem CID157232764
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESCC.Nc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O2.C12H13N3.C2H6/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;13-10-3-1-9(2-4-10)7-12-6-5-11(14)8-15-12;1-2/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-2H3
InChIKeyAUHDKJBUOAZONK-UHFFFAOYSA-N
XLogP5.03
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

BC-1215
CID 72201045
6-(4-Pyridylmethyl)-8-(3-nitrophenyl)quinoline
CID 9819356
Pyridine, 2-((4-nitrophenyl)methyl)-
CID 69292
2-(4-Nitrophenyl)pyridine
CID 459556
2-[(E)-2-(4-nitrophenyl)vinyl]pyridine
CID 5376482
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
6-Phenyl-8-(3-nitrophenyl)-1,7-naphthyridine
CID 10711281
2-(3-Nitrophenyl)quinoxaline
CID 737736
3-[5-(4-Nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193505
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155536174
4,4'-Bis(3-(3-pyridyl)ureido)diphenylmethane
CID 330444
2-phenyl-3-(4-pyridyl)-5-[(4-nitro)phenyl]-1H-pyrrole
CID 44323914

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline (CID 157232764) is 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline is CC.Nc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is AUHDKJBUOAZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C12H13N3.C2H6/c13-10-3-1-9(2-4-10)7-11-5-6-12(8-14-11)15(16)17;13-10-3-1-9(2-4-10)7-12-6-5-11(14)8-15-12;1-2/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1-2H3.
What are the key properties of 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 458.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 157232764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).