2-chloro-5-nitro-N-octan-2-ylaniline

C14H21ClN2O2 — CID 43718899

IUPAC2-chloro-5-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-14-10-12(17(18)19)8-9-13(14)15/h8-11,16H,3-7H2,1-2H3
InChIKeyTYGNRRKHAQTOGD-UHFFFAOYSA-N
MW284.79 g/mol
LogP5.02
Rot. Bonds8

About 2-chloro-5-nitro-N-octan-2-ylaniline

2-chloro-5-nitro-N-octan-2-ylaniline (PubChem CID 43718899) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-octan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-octan-2-ylaniline
PubChem CID43718899
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-chloro-5-nitro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-14-10-12(17(18)19)8-9-13(14)15/h8-11,16H,3-7H2,1-2H3
InChIKeyTYGNRRKHAQTOGD-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'}

Analyze 2-chloro-5-nitro-N-octan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534376
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
4-nitro-N-nonan-2-ylaniline
CID 43719788
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43682127
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
2-nitro-N-nonan-2-ylaniline
CID 43718170
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-octan-2-ylaniline?
The IUPAC name of 2-chloro-5-nitro-N-octan-2-ylaniline (CID 43718899) is 2-chloro-5-nitro-N-octan-2-ylaniline.
What is the SMILES notation for 2-chloro-5-nitro-N-octan-2-ylaniline?
The canonical SMILES for 2-chloro-5-nitro-N-octan-2-ylaniline is CCCCCCC(C)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-octan-2-ylaniline?
The InChIKey is TYGNRRKHAQTOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-4-5-6-7-11(2)16-14-10-12(17(18)19)8-9-13(14)15/h8-11,16H,3-7H2,1-2H3.
What are the key properties of 2-chloro-5-nitro-N-octan-2-ylaniline?
2-chloro-5-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 2-chloro-5-nitro-N-octan-2-ylaniline is sourced from PubChem (CID 43718899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).