N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

C11H16N4O4 — CID 66221146

IUPACN'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-12-5-6-13(2)8-9-3-4-10(14(16)17)7-11(9)15(18)19/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyLROGEAWOXSVHJO-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.15
Rot. Bonds7

About N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 66221146) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID66221146
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC NameN'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-12-5-6-13(2)8-9-3-4-10(14(16)17)7-11(9)15(18)19/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyLROGEAWOXSVHJO-UHFFFAOYSA-N
XLogP1.15
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
N'-(2-iodo-4-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 66093674
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[(2,4-dinitrophenyl)methoxy]-N-methylpropan-1-amine
CID 66222006
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (CID 66221146) is N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is LROGEAWOXSVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-12-5-6-13(2)8-9-3-4-10(14(16)17)7-11(9)15(18)19/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 268.27 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 66221146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).