4-chloro-2-nitro-N-octan-2-ylaniline

C14H21ClN2O2 — CID 43686347

IUPAC4-chloro-2-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-13-9-8-12(15)10-14(13)17(18)19/h8-11,16H,3-7H2,1-2H3
InChIKeyUYYOSYDGSUUELB-UHFFFAOYSA-N
MW284.79 g/mol
LogP5.02
Rot. Bonds8

About 4-chloro-2-nitro-N-octan-2-ylaniline

4-chloro-2-nitro-N-octan-2-ylaniline (PubChem CID 43686347) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-octan-2-ylaniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-octan-2-ylaniline
PubChem CID43686347
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-chloro-2-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-13-9-8-12(15)10-14(13)17(18)19/h8-11,16H,3-7H2,1-2H3
InChIKeyUYYOSYDGSUUELB-UHFFFAOYSA-N
XLogP5.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
2-nitro-N-nonan-2-ylaniline
CID 43718170
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-octan-2-ylaniline?
The IUPAC name of 4-chloro-2-nitro-N-octan-2-ylaniline (CID 43686347) is 4-chloro-2-nitro-N-octan-2-ylaniline.
What is the SMILES notation for 4-chloro-2-nitro-N-octan-2-ylaniline?
The canonical SMILES for 4-chloro-2-nitro-N-octan-2-ylaniline is CCCCCCC(C)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-octan-2-ylaniline?
The InChIKey is UYYOSYDGSUUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-13-9-8-12(15)10-14(13)17(18)19/h8-11,16H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-nitro-N-octan-2-ylaniline?
4-chloro-2-nitro-N-octan-2-ylaniline has a molecular weight of 284.79 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-octan-2-ylaniline is sourced from PubChem (CID 43686347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).