N-(3-methylbutyl)-2-nitroaniline

C11H16N2O2 — CID 21476259

IUPACN-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGGNSUYDFIMBOED-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.05
Rot. Bonds5

About N-(3-methylbutyl)-2-nitroaniline

N-(3-methylbutyl)-2-nitroaniline (PubChem CID 21476259) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-nitroaniline
PubChem CID21476259
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGGNSUYDFIMBOED-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

2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
3-hydrazinyl-N-(3-methylbutyl)-2-nitroaniline
CID 80931845

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-nitroaniline?
The IUPAC name of N-(3-methylbutyl)-2-nitroaniline (CID 21476259) is N-(3-methylbutyl)-2-nitroaniline.
What is the SMILES notation for N-(3-methylbutyl)-2-nitroaniline?
The canonical SMILES for N-(3-methylbutyl)-2-nitroaniline is CC(C)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylbutyl)-2-nitroaniline?
The InChIKey is GGNSUYDFIMBOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-2-nitroaniline?
N-(3-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-(3-methylbutyl)-2-nitroaniline is sourced from PubChem (CID 21476259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).