N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline

C12H16N2O2 — CID 133439171

IUPACN,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
SMILESC=C(C)CN(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-9(2)8-13(4)12-10(3)6-5-7-11(12)14(15)16/h5-7H,1,8H2,2-4H3
InChIKeyHZDDXYCQIBYHIZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.92
Rot. Bonds4

About N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline

N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline (PubChem CID 133439171) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline.

Molecular Properties

Compound NameN,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
PubChem CID133439171
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
SMILESC=C(C)CN(C)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-9(2)8-13(4)12-10(3)6-5-7-11(12)14(15)16/h5-7H,1,8H2,2-4H3
InChIKeyHZDDXYCQIBYHIZ-UHFFFAOYSA-N
XLogP2.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,2-dimethyl-N-(2-methylprop-2-enyl)-6-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

N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115551200
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
N,2-dimethyl-N-(morpholin-2-ylmethyl)-6-nitroaniline
CID 115553948
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
N-methyl-N-(2-methylprop-2-enyl)-5-nitroquinolin-8-amine
CID 133439131
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline?
The IUPAC name of N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline (CID 133439171) is N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline.
What is the SMILES notation for N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline?
The canonical SMILES for N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline is C=C(C)CN(C)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline?
The InChIKey is HZDDXYCQIBYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(2)8-13(4)12-10(3)6-5-7-11(12)14(15)16/h5-7H,1,8H2,2-4H3.
What are the key properties of N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline?
N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline has a molecular weight of 220.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline is sourced from PubChem (CID 133439171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).