3,4-dichloroaniline;3-methylhexanoic acid

C13H19Cl2NO2 — CID 70418037

IUPAC3,4-dichloroaniline;3-methylhexanoic acid
SMILESCCCC(C)CC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H14O2.C6H5Cl2N/c1-3-4-6(2)5-7(8)9;7-5-2-1-4(9)3-6(5)8/h6H,3-5H2,1-2H3,(H,8,9);1-3H,9H2
InChIKeyWMAGIPLACIJZOK-UHFFFAOYSA-N
MW292.21 g/mol
LogP4.47
Rot. Bonds4

About 3,4-dichloroaniline;3-methylhexanoic acid

3,4-dichloroaniline;3-methylhexanoic acid (PubChem CID 70418037) has the molecular formula C13H19Cl2NO2 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3,4-dichloroaniline;3-methylhexanoic acid.

Molecular Properties

Compound Name3,4-dichloroaniline;3-methylhexanoic acid
PubChem CID70418037
Molecular FormulaC13H19Cl2NO2
Molecular Weight292.21 g/mol
Exact Mass291.08
IUPAC Name3,4-dichloroaniline;3-methylhexanoic acid
SMILESCCCC(C)CC(=O)O.Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H14O2.C6H5Cl2N/c1-3-4-6(2)5-7(8)9;7-5-2-1-4(9)3-6(5)8/h6H,3-5H2,1-2H3,(H,8,9);1-3H,9H2
InChIKeyWMAGIPLACIJZOK-UHFFFAOYSA-N
XLogP4.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroaniline;3-methylhexanoic acid?
The IUPAC name of 3,4-dichloroaniline;3-methylhexanoic acid (CID 70418037) is 3,4-dichloroaniline;3-methylhexanoic acid.
What is the SMILES notation for 3,4-dichloroaniline;3-methylhexanoic acid?
The canonical SMILES for 3,4-dichloroaniline;3-methylhexanoic acid is CCCC(C)CC(=O)O.Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloroaniline;3-methylhexanoic acid?
The InChIKey is WMAGIPLACIJZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H5Cl2N/c1-3-4-6(2)5-7(8)9;7-5-2-1-4(9)3-6(5)8/h6H,3-5H2,1-2H3,(H,8,9);1-3H,9H2.
What are the key properties of 3,4-dichloroaniline;3-methylhexanoic acid?
3,4-dichloroaniline;3-methylhexanoic acid has a molecular weight of 292.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroaniline;3-methylhexanoic acid is sourced from PubChem (CID 70418037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).