5-methyl-2-nitro-N-octylaniline

C15H24N2O2 — CID 115568902

IUPAC5-methyl-2-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-11-16-14-12-13(2)9-10-15(14)17(18)19/h9-10,12,16H,3-8,11H2,1-2H3
InChIKeyVHQKREZIKBALQR-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.68
Rot. Bonds9

About 5-methyl-2-nitro-N-octylaniline

5-methyl-2-nitro-N-octylaniline (PubChem CID 115568902) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-octylaniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-octylaniline
PubChem CID115568902
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name5-methyl-2-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-11-16-14-12-13(2)9-10-15(14)17(18)19/h9-10,12,16H,3-8,11H2,1-2H3
InChIKeyVHQKREZIKBALQR-UHFFFAOYSA-N
XLogP4.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-hexyl-2-nitroaniline
CID 43685977
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
3-methyl-4-nitro-N-octylaniline
CID 55191806
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
2-methyl-3-nitro-N-octylaniline
CID 43719582
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-octylaniline?
The IUPAC name of 5-methyl-2-nitro-N-octylaniline (CID 115568902) is 5-methyl-2-nitro-N-octylaniline.
What is the SMILES notation for 5-methyl-2-nitro-N-octylaniline?
The canonical SMILES for 5-methyl-2-nitro-N-octylaniline is CCCCCCCCNc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-nitro-N-octylaniline?
The InChIKey is VHQKREZIKBALQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-11-16-14-12-13(2)9-10-15(14)17(18)19/h9-10,12,16H,3-8,11H2,1-2H3.
What are the key properties of 5-methyl-2-nitro-N-octylaniline?
5-methyl-2-nitro-N-octylaniline has a molecular weight of 264.37 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-octylaniline is sourced from PubChem (CID 115568902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).