N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline

C17H18N4O4 — CID 165350885

IUPACN-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(C(C)(C)C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O4/c1-12-4-6-13(7-5-12)17(2,3)11-18-19-15-9-8-14(20(22)23)10-16(15)21(24)25/h4-11,19H,1-3H3
InChIKeyBKANDFVKAMWISB-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.19
Rot. Bonds6

About N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline

N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline (PubChem CID 165350885) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline
PubChem CID165350885
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(C(C)(C)C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O4/c1-12-4-6-13(7-5-12)17(2,3)11-18-19-15-9-8-14(20(22)23)10-16(15)21(24)25/h4-11,19H,1-3H3
InChIKeyBKANDFVKAMWISB-UHFFFAOYSA-N
XLogP4.19
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline 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

N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[[tert-butyl(dimethyl)silyl]methylideneamino]-2,4-dinitroaniline
CID 4556942
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline (CID 165350885) is N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline is Cc1ccc(C(C)(C)C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline?
The InChIKey is BKANDFVKAMWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12-4-6-13(7-5-12)17(2,3)11-18-19-15-9-8-14(20(22)23)10-16(15)21(24)25/h4-11,19H,1-3H3.
What are the key properties of N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline?
N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline has a molecular weight of 342.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-2-(4-methylphenyl)propylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 165350885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).