2,4-dimethyl-5-nitro-N-octylaniline

C16H26N2O2 — CID 104757498

IUPAC2,4-dimethyl-5-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-12-16(18(19)20)14(3)11-13(15)2/h11-12,17H,4-10H2,1-3H3
InChIKeyXOAWAWQSKZXZTP-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.98
Rot. Bonds9

About 2,4-dimethyl-5-nitro-N-octylaniline

2,4-dimethyl-5-nitro-N-octylaniline (PubChem CID 104757498) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-octylaniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-octylaniline
PubChem CID104757498
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2,4-dimethyl-5-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-12-16(18(19)20)14(3)11-13(15)2/h11-12,17H,4-10H2,1-3H3
InChIKeyXOAWAWQSKZXZTP-UHFFFAOYSA-N
XLogP4.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.98
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

4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
3-methyl-4-nitro-N-octylaniline
CID 55191806
5-methyl-2-nitro-N-octylaniline
CID 115568902
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
2-methyl-3-nitro-N-octylaniline
CID 43719582
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
3-nitro-4-(octylamino)benzaldehyde
CID 83108802

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-octylaniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-octylaniline (CID 104757498) is 2,4-dimethyl-5-nitro-N-octylaniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-octylaniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-octylaniline is CCCCCCCCNc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-octylaniline?
The InChIKey is XOAWAWQSKZXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-12-16(18(19)20)14(3)11-13(15)2/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-octylaniline?
2,4-dimethyl-5-nitro-N-octylaniline has a molecular weight of 278.40 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-octylaniline is sourced from PubChem (CID 104757498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).