N-(5-methylhexan-2-yl)-2-nitroaniline

C13H20N2O2 — CID 43718167

IUPACN-(5-methylhexan-2-yl)-2-nitroaniline
SMILESCC(C)CCC(C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10(2)8-9-11(3)14-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDASRXOAOALICKN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.83
Rot. Bonds6

About N-(5-methylhexan-2-yl)-2-nitroaniline

N-(5-methylhexan-2-yl)-2-nitroaniline (PubChem CID 43718167) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-2-nitroaniline
PubChem CID43718167
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-(5-methylhexan-2-yl)-2-nitroaniline
SMILESCC(C)CCC(C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-10(2)8-9-11(3)14-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDASRXOAOALICKN-UHFFFAOYSA-N
XLogP3.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.83
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-nitro-N-nonan-2-ylaniline
CID 43718170
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-2-nitroaniline?
The IUPAC name of N-(5-methylhexan-2-yl)-2-nitroaniline (CID 43718167) is N-(5-methylhexan-2-yl)-2-nitroaniline.
What is the SMILES notation for N-(5-methylhexan-2-yl)-2-nitroaniline?
The canonical SMILES for N-(5-methylhexan-2-yl)-2-nitroaniline is CC(C)CCC(C)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-methylhexan-2-yl)-2-nitroaniline?
The InChIKey is DASRXOAOALICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)8-9-11(3)14-12-6-4-5-7-13(12)15(16)17/h4-7,10-11,14H,8-9H2,1-3H3.
What are the key properties of N-(5-methylhexan-2-yl)-2-nitroaniline?
N-(5-methylhexan-2-yl)-2-nitroaniline has a molecular weight of 236.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-2-nitroaniline is sourced from PubChem (CID 43718167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).