2-chloro-6-nitro-N-octylaniline

C14H21ClN2O2 — CID 115569026

IUPAC2-chloro-6-nitro-N-octylaniline
SMILESCCCCCCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-2-3-4-5-6-7-11-16-14-12(15)9-8-10-13(14)17(18)19/h8-10,16H,2-7,11H2,1H3
InChIKeySBRZWPIRDUMXMM-UHFFFAOYSA-N
MW284.79 g/mol
LogP5.02
Rot. Bonds9

About 2-chloro-6-nitro-N-octylaniline

2-chloro-6-nitro-N-octylaniline (PubChem CID 115569026) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-octylaniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-octylaniline
PubChem CID115569026
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-chloro-6-nitro-N-octylaniline
SMILESCCCCCCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-2-3-4-5-6-7-11-16-14-12(15)9-8-10-13(14)17(18)19/h8-10,16H,2-7,11H2,1H3
InChIKeySBRZWPIRDUMXMM-UHFFFAOYSA-N
XLogP5.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.79
LogP ≤ 55.02
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-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
2-chloro-N-dodecyl-6-methylaniline
CID 66252343
2-methyl-3-nitro-N-octylaniline
CID 43719582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-octylaniline?
The IUPAC name of 2-chloro-6-nitro-N-octylaniline (CID 115569026) is 2-chloro-6-nitro-N-octylaniline.
What is the SMILES notation for 2-chloro-6-nitro-N-octylaniline?
The canonical SMILES for 2-chloro-6-nitro-N-octylaniline is CCCCCCCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-octylaniline?
The InChIKey is SBRZWPIRDUMXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-3-4-5-6-7-11-16-14-12(15)9-8-10-13(14)17(18)19/h8-10,16H,2-7,11H2,1H3.
What are the key properties of 2-chloro-6-nitro-N-octylaniline?
2-chloro-6-nitro-N-octylaniline has a molecular weight of 284.79 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-octylaniline is sourced from PubChem (CID 115569026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).