5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline

C17H20N2O2 — CID 115912414

IUPAC5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)cc2C)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-6-17(19(20)21)16(7-11)18-10-15-9-13(3)12(2)8-14(15)4/h5-9,18H,10H2,1-4H3
InChIKeyWYXHMZSZKPKRMO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.44
Rot. Bonds4

About 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline

5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 115912414) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID115912414
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)cc2C)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-6-17(19(20)21)16(7-11)18-10-15-9-13(3)12(2)8-14(15)4/h5-9,18H,10H2,1-4H3
InChIKeyWYXHMZSZKPKRMO-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
2-fluoro-5-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43772787
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methoxy-5-methylaniline
CID 43443545

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 115912414) is 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1ccc([N+](=O)[O-])c(NCc2cc(C)c(C)cc2C)c1.
What is the InChIKey of 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is WYXHMZSZKPKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-6-17(19(20)21)16(7-11)18-10-15-9-13(3)12(2)8-14(15)4/h5-9,18H,10H2,1-4H3.
What are the key properties of 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline?
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 284.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 115912414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).