N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline

C13H20N2O2 — CID 104757477

IUPACN-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-9-6-10(2)12(15(16)17)7-11(9)14-8-13(3,4)5/h6-7,14H,8H2,1-5H3
InChIKeyXPCCFWCSFUZABA-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.67
Rot. Bonds3

About N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline

N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline (PubChem CID 104757477) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
PubChem CID104757477
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-9-6-10(2)12(15(16)17)7-11(9)14-8-13(3,4)5/h6-7,14H,8H2,1-5H3
InChIKeyXPCCFWCSFUZABA-UHFFFAOYSA-N
XLogP3.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
2-(tert-butylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572266
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline (CID 104757477) is N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCC(C)(C)C.
What is the InChIKey of N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline?
The InChIKey is XPCCFWCSFUZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-6-10(2)12(15(16)17)7-11(9)14-8-13(3,4)5/h6-7,14H,8H2,1-5H3.
What are the key properties of N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline?
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline has a molecular weight of 236.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).