2-methyl-N-(2-methylbutyl)-6-nitroaniline

C12H18N2O2 — CID 115551443

IUPAC2-methyl-N-(2-methylbutyl)-6-nitroaniline
SMILESCCC(C)CNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-4-9(2)8-13-12-10(3)6-5-7-11(12)14(15)16/h5-7,9,13H,4,8H2,1-3H3
InChIKeyMJJZTDCEOHQQQN-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.36
Rot. Bonds5

About 2-methyl-N-(2-methylbutyl)-6-nitroaniline

2-methyl-N-(2-methylbutyl)-6-nitroaniline (PubChem CID 115551443) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-N-(2-methylbutyl)-6-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylbutyl)-6-nitroaniline
PubChem CID115551443
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-N-(2-methylbutyl)-6-nitroaniline
SMILESCCC(C)CNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-4-9(2)8-13-12-10(3)6-5-7-11(12)14(15)16/h5-7,9,13H,4,8H2,1-3H3
InChIKeyMJJZTDCEOHQQQN-UHFFFAOYSA-N
XLogP3.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.36
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-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
CID 115764354
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
CID 115551089
N-(2-hydroxy-6-nitrophenyl)-3-methylpentanamide
CID 107681171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylbutyl)-6-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylbutyl)-6-nitroaniline (CID 115551443) is 2-methyl-N-(2-methylbutyl)-6-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylbutyl)-6-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylbutyl)-6-nitroaniline is CCC(C)CNc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methylbutyl)-6-nitroaniline?
The InChIKey is MJJZTDCEOHQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-9(2)8-13-12-10(3)6-5-7-11(12)14(15)16/h5-7,9,13H,4,8H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methylbutyl)-6-nitroaniline?
2-methyl-N-(2-methylbutyl)-6-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.36, 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-methylbutyl)-6-nitroaniline is sourced from PubChem (CID 115551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).