2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline

C13H20N2O2 — CID 113471825

IUPAC2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
SMILESCCCC(C)(C)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-5-9-13(3,4)14-12-10(2)7-6-8-11(12)15(16)17/h6-8,14H,5,9H2,1-4H3
InChIKeyHHVDMBMYVGCBBG-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.89
Rot. Bonds5

About 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline

2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline (PubChem CID 113471825) 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)-6-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
PubChem CID113471825
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
SMILESCCCC(C)(C)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-5-9-13(3,4)14-12-10(2)7-6-8-11(12)15(16)17/h6-8,14H,5,9H2,1-4H3
InChIKeyHHVDMBMYVGCBBG-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

2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
CID 115551470
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline (CID 113471825) is 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline is CCCC(C)(C)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline?
The InChIKey is HHVDMBMYVGCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-9-13(3,4)14-12-10(2)7-6-8-11(12)15(16)17/h6-8,14H,5,9H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline?
2-methyl-N-(2-methylpentan-2-yl)-6-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)-6-nitroaniline is sourced from PubChem (CID 113471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).