4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline

C15H14N4O6 — CID 3774420

IUPAC4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline
SMILESCc1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O6/c1-10-2-4-11(5-3-10)16-7-6-13-14(18(22)23)8-12(17(20)21)9-15(13)19(24)25/h2-5,8-9,16H,6-7H2,1H3
InChIKeyFCMHTNNNOIOVQU-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.37
Rot. Bonds7

About 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline

4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline (PubChem CID 3774420) has the molecular formula C15H14N4O6 and a molecular weight of 346.30 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline
PubChem CID3774420
Molecular FormulaC15H14N4O6
Molecular Weight346.30 g/mol
Exact Mass346.09
IUPAC Name4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline
SMILESCc1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O6/c1-10-2-4-11(5-3-10)16-7-6-13-14(18(22)23)8-12(17(20)21)9-15(13)19(24)25/h2-5,8-9,16H,6-7H2,1H3
InChIKeyFCMHTNNNOIOVQU-UHFFFAOYSA-N
XLogP3.37
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline?
The IUPAC name of 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline (CID 3774420) is 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline?
The canonical SMILES for 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline is Cc1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline?
The InChIKey is FCMHTNNNOIOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6/c1-10-2-4-11(5-3-10)16-7-6-13-14(18(22)23)8-12(17(20)21)9-15(13)19(24)25/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline?
4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline has a molecular weight of 346.30 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline is sourced from PubChem (CID 3774420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).