2-methyl-3-nitro-N-octylaniline

C15H24N2O2 — CID 43719582

IUPAC2-methyl-3-nitro-N-octylaniline
SMILESCCCCCCCCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-12-16-14-10-9-11-15(13(14)2)17(18)19/h9-11,16H,3-8,12H2,1-2H3
InChIKeyHOJOTJIOQUSIOC-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.68
Rot. Bonds9

About 2-methyl-3-nitro-N-octylaniline

2-methyl-3-nitro-N-octylaniline (PubChem CID 43719582) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-octylaniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-octylaniline
PubChem CID43719582
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-methyl-3-nitro-N-octylaniline
SMILESCCCCCCCCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-12-16-14-10-9-11-15(13(14)2)17(18)19/h9-11,16H,3-8,12H2,1-2H3
InChIKeyHOJOTJIOQUSIOC-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

N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
5-methyl-2-nitro-N-octylaniline
CID 115568902
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline
CID 167568190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-octylaniline?
The IUPAC name of 2-methyl-3-nitro-N-octylaniline (CID 43719582) is 2-methyl-3-nitro-N-octylaniline.
What is the SMILES notation for 2-methyl-3-nitro-N-octylaniline?
The canonical SMILES for 2-methyl-3-nitro-N-octylaniline is CCCCCCCCNc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-octylaniline?
The InChIKey is HOJOTJIOQUSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-12-16-14-10-9-11-15(13(14)2)17(18)19/h9-11,16H,3-8,12H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-N-octylaniline?
2-methyl-3-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 2-methyl-3-nitro-N-octylaniline is sourced from PubChem (CID 43719582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).