N-hexan-2-yl-2-methyl-4-nitroaniline

C13H20N2O2 — CID 43785860

IUPACN-hexan-2-yl-2-methyl-4-nitroaniline
SMILESCCCCC(C)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O2/c1-4-5-6-11(3)14-13-8-7-12(15(16)17)9-10(13)2/h7-9,11,14H,4-6H2,1-3H3
InChIKeyKYFWNRGCJHUFTC-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.89
Rot. Bonds6

About N-hexan-2-yl-2-methyl-4-nitroaniline

N-hexan-2-yl-2-methyl-4-nitroaniline (PubChem CID 43785860) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-hexan-2-yl-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-hexan-2-yl-2-methyl-4-nitroaniline
PubChem CID43785860
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-hexan-2-yl-2-methyl-4-nitroaniline
SMILESCCCCC(C)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O2/c1-4-5-6-11(3)14-13-8-7-12(15(16)17)9-10(13)2/h7-9,11,14H,4-6H2,1-3H3
InChIKeyKYFWNRGCJHUFTC-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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

N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
4-nitro-N-nonan-2-ylaniline
CID 43719788
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
N-hexan-2-yl-2-methyl-4-propan-2-yloxyaniline
CID 63451236
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-2-methyl-4-nitroaniline?
The IUPAC name of N-hexan-2-yl-2-methyl-4-nitroaniline (CID 43785860) is N-hexan-2-yl-2-methyl-4-nitroaniline.
What is the SMILES notation for N-hexan-2-yl-2-methyl-4-nitroaniline?
The canonical SMILES for N-hexan-2-yl-2-methyl-4-nitroaniline is CCCCC(C)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-hexan-2-yl-2-methyl-4-nitroaniline?
The InChIKey is KYFWNRGCJHUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-5-6-11(3)14-13-8-7-12(15(16)17)9-10(13)2/h7-9,11,14H,4-6H2,1-3H3.
What are the key properties of N-hexan-2-yl-2-methyl-4-nitroaniline?
N-hexan-2-yl-2-methyl-4-nitroaniline has a molecular weight of 236.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-2-methyl-4-nitroaniline is sourced from PubChem (CID 43785860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).