2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline

C13H20N2O2 — CID 113471807

IUPAC2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
SMILESCCCC(C)(C)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O2/c1-5-8-13(3,4)14-12-7-6-11(15(16)17)9-10(12)2/h6-7,9,14H,5,8H2,1-4H3
InChIKeyQRUUUTKTWVKCBZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.89
Rot. Bonds5

About 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline

2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline (PubChem CID 113471807) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
PubChem CID113471807
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
SMILESCCCC(C)(C)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O2/c1-5-8-13(3,4)14-12-7-6-11(15(16)17)9-10(12)2/h6-7,9,14H,5,8H2,1-4H3
InChIKeyQRUUUTKTWVKCBZ-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.89
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

methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-chloro-2-methyl-4-nitroaniline
CID 134879883
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline (CID 113471807) is 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline is CCCC(C)(C)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline?
The InChIKey is QRUUUTKTWVKCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-8-13(3,4)14-12-7-6-11(15(16)17)9-10(12)2/h6-7,9,14H,5,8H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline?
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline has a molecular weight of 236.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 113471807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).