N-(2-methylbutyl)-2-nitroaniline

C11H16N2O2 — CID 43718114

IUPACN-(2-methylbutyl)-2-nitroaniline
SMILESCCC(C)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15/h4-7,9,12H,3,8H2,1-2H3
InChIKeyPBZLOOLIFGDBGL-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.05
Rot. Bonds5

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

N-(2-methylbutyl)-2-nitroaniline (PubChem CID 43718114) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-(2-methylbutyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2-methylbutyl)-2-nitroaniline
PubChem CID43718114
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-(2-methylbutyl)-2-nitroaniline
SMILESCCC(C)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15/h4-7,9,12H,3,8H2,1-2H3
InChIKeyPBZLOOLIFGDBGL-UHFFFAOYSA-N
XLogP3.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.05
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-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-nitroaniline
CID 60505922
N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline
CID 155444955
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-2-nitroaniline?
The IUPAC name of N-(2-methylbutyl)-2-nitroaniline (CID 43718114) is N-(2-methylbutyl)-2-nitroaniline.
What is the SMILES notation for N-(2-methylbutyl)-2-nitroaniline?
The canonical SMILES for N-(2-methylbutyl)-2-nitroaniline is CCC(C)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylbutyl)-2-nitroaniline?
The InChIKey is PBZLOOLIFGDBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of N-(2-methylbutyl)-2-nitroaniline?
N-(2-methylbutyl)-2-nitroaniline has a molecular weight of 208.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-2-nitroaniline is sourced from PubChem (CID 43718114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).