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

C25H28N6O2 — CID 157387916

IUPAC6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.[2H]C
InChIInChI=1S/C12H11N3O2.C12H13N3.CH4/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;/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1H4/i;;1D
InChIKeyBLQMDINOWCBIBS-PRQZKWGPSA-N
MW445.55 g/mol
LogP4.64
Rot. Bonds5

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

6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline (PubChem CID 157387916) has the molecular formula C25H28N6O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
PubChem CID157387916
Molecular FormulaC25H28N6O2
Molecular Weight445.55 g/mol
Exact Mass445.23
IUPAC Name6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
SMILESNc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.[2H]C
InChIInChI=1S/C12H11N3O2.C12H13N3.CH4/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;/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1H4/i;;1D
InChIKeyBLQMDINOWCBIBS-PRQZKWGPSA-N
XLogP4.64
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.64
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;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline (CID 157387916) is 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline is Nc1ccc(Cc2ccc(N)cn2)cc1.Nc1ccc(Cc2ccc([N+](=O)[O-])cn2)cc1.[2H]C.
What is the InChIKey of 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is BLQMDINOWCBIBS-PRQZKWGPSA-N. The full InChI is InChI=1S/C12H11N3O2.C12H13N3.CH4/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;/h1-6,8H,7,13H2;1-6,8H,7,13-14H2;1H4/i;;1D.
What are the key properties of 6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline?
6-[(4-aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 445.55 g/mol, XLogP of 4.64, 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;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 157387916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).