2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline

C15H16N2O2 — CID 89017451

IUPAC2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(C)cc(Cc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C15H16N2O2/c1-10-5-11(2)7-12(6-10)8-13-9-14(17(18)19)3-4-15(13)16/h3-7,9H,8,16H2,1-2H3
InChIKeySDPYIJUZPLYLAR-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.38
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline

2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline (PubChem CID 89017451) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
PubChem CID89017451
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(C)cc(Cc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C15H16N2O2/c1-10-5-11(2)7-12(6-10)8-13-9-14(17(18)19)3-4-15(13)16/h3-7,9H,8,16H2,1-2H3
InChIKeySDPYIJUZPLYLAR-UHFFFAOYSA-N
XLogP3.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline 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-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
4-nitro-2-propylaniline
CID 21492038
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-methyl-5-nitroaniline sulfate
CID 20841862
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline (CID 89017451) is 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline is Cc1cc(C)cc(Cc2cc([N+](=O)[O-])ccc2N)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline?
The InChIKey is SDPYIJUZPLYLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-5-11(2)7-12(6-10)8-13-9-14(17(18)19)3-4-15(13)16/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline?
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline has a molecular weight of 256.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 89017451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).