4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline

C13H19ClN2O2 — CID 114200576

IUPAC4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
SMILESCC(C)CC(C)CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O2/c1-9(2)6-10(3)8-15-11-4-5-12(14)13(7-11)16(17)18/h4-5,7,9-10,15H,6,8H2,1-3H3
InChIKeySBYTWZNJNZKIFV-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.34
Rot. Bonds6

About 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline

4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline (PubChem CID 114200576) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
PubChem CID114200576
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
SMILESCC(C)CC(C)CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O2/c1-9(2)6-10(3)8-15-11-4-5-12(14)13(7-11)16(17)18/h4-5,7,9-10,15H,6,8H2,1-3H3
InChIKeySBYTWZNJNZKIFV-UHFFFAOYSA-N
XLogP4.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-(4-chloro-3-nitrophenyl)propane-2-sulfonamide
CID 62999282
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline?
The IUPAC name of 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline (CID 114200576) is 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline?
The canonical SMILES for 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline is CC(C)CC(C)CNc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline?
The InChIKey is SBYTWZNJNZKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(2)6-10(3)8-15-11-4-5-12(14)13(7-11)16(17)18/h4-5,7,9-10,15H,6,8H2,1-3H3.
What are the key properties of 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline?
4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline has a molecular weight of 270.76 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline is sourced from PubChem (CID 114200576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).