N-[(2,4-dinitrophenyl)methyl]-2-methylaniline

C14H13N3O4 — CID 66221993

IUPACN-[(2,4-dinitrophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(16(18)19)8-14(11)17(20)21/h2-8,15H,9H2,1H3
InChIKeyJBWOFKBYNLTIRF-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.42
Rot. Bonds5

About N-[(2,4-dinitrophenyl)methyl]-2-methylaniline

N-[(2,4-dinitrophenyl)methyl]-2-methylaniline (PubChem CID 66221993) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-2-methylaniline
PubChem CID66221993
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-2-methylaniline
SMILESCc1ccccc1NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(16(18)19)8-14(11)17(20)21/h2-8,15H,9H2,1H3
InChIKeyJBWOFKBYNLTIRF-UHFFFAOYSA-N
XLogP3.42
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
CID 126123177

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-2-methylaniline (CID 66221993) is N-[(2,4-dinitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-2-methylaniline is Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-2-methylaniline?
The InChIKey is JBWOFKBYNLTIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10-4-2-3-5-13(10)15-9-11-6-7-12(16(18)19)8-14(11)17(20)21/h2-8,15H,9H2,1H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-2-methylaniline?
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline has a molecular weight of 287.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 66221993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).