4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline

C21H21N3O2 — CID 20585514

IUPAC4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline
SMILESCc1cc(-c2ccc([N+](=O)[O-])cn2)c(C)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O2/c1-14-12-20(21-10-9-18(13-22-21)24(25)26)15(2)11-19(14)16-5-7-17(8-6-16)23(3)4/h5-13H,1-4H3
InChIKeyQKCZZSWGJKCZBP-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.01
Rot. Bonds4

About 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline

4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline (PubChem CID 20585514) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline
PubChem CID20585514
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline
SMILESCc1cc(-c2ccc([N+](=O)[O-])cn2)c(C)cc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O2/c1-14-12-20(21-10-9-18(13-22-21)24(25)26)15(2)11-19(14)16-5-7-17(8-6-16)23(3)4/h5-13H,1-4H3
InChIKeyQKCZZSWGJKCZBP-UHFFFAOYSA-N
XLogP5.01
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
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'}

Analyze 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
CID 66552353
N,N-dimethyl-4-(6-nitro-1H-indazol-3-yl)aniline
CID 10286156
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
4-[5-[4-(dimethylamino)phenyl]pyrazin-2-yl]-N,N-dimethylaniline
CID 102012408
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
CID 10622326
CID 10622326
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
2-(2-chloro-5-nitrophenyl)-5-methylpyridine
CID 66878225
ethane;2-methyl-5-nitropyridine
CID 123657002

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline (CID 20585514) is 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline is Cc1cc(-c2ccc([N+](=O)[O-])cn2)c(C)cc1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline?
The InChIKey is QKCZZSWGJKCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-12-20(21-10-9-18(13-22-21)24(25)26)15(2)11-19(14)16-5-7-17(8-6-16)23(3)4/h5-13H,1-4H3.
What are the key properties of 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline?
4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline has a molecular weight of 347.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-4-(5-nitro-2-pyridinyl)phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 20585514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).