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

C16H26N2O2 — CID 63476739

IUPAC4,5-dimethyl-2-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-11-13(2)14(3)12-16(15)18(19)20/h11-12,17H,4-10H2,1-3H3
InChIKeyYBFNGBORQUAZML-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.98
Rot. Bonds9

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

4,5-dimethyl-2-nitro-N-octylaniline (PubChem CID 63476739) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-nitro-N-octylaniline.

Molecular Properties

Compound Name4,5-dimethyl-2-nitro-N-octylaniline
PubChem CID63476739
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4,5-dimethyl-2-nitro-N-octylaniline
SMILESCCCCCCCCNc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-11-13(2)14(3)12-16(15)18(19)20/h11-12,17H,4-10H2,1-3H3
InChIKeyYBFNGBORQUAZML-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

2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
5-methyl-2-nitro-N-octylaniline
CID 115568902
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565
2-methyl-3-nitro-N-octylaniline
CID 43719582
3-methyl-4-nitro-N-octylaniline
CID 55191806

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-nitro-N-octylaniline?
The IUPAC name of 4,5-dimethyl-2-nitro-N-octylaniline (CID 63476739) is 4,5-dimethyl-2-nitro-N-octylaniline.
What is the SMILES notation for 4,5-dimethyl-2-nitro-N-octylaniline?
The canonical SMILES for 4,5-dimethyl-2-nitro-N-octylaniline is CCCCCCCCNc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethyl-2-nitro-N-octylaniline?
The InChIKey is YBFNGBORQUAZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-8-9-10-17-15-11-13(2)14(3)12-16(15)18(19)20/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-nitro-N-octylaniline?
4,5-dimethyl-2-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 4,5-dimethyl-2-nitro-N-octylaniline is sourced from PubChem (CID 63476739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).