5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline

C11H16ClFN2O — CID 66078492

IUPAC5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline
SMILESCN(C)CCCOc1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2O/c1-15(2)4-3-5-16-11-7-9(13)8(12)6-10(11)14/h6-7H,3-5,14H2,1-2H3
InChIKeyJNNOZPWWSZFMCY-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.39
Rot. Bonds5

About 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline

5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline (PubChem CID 66078492) has the molecular formula C11H16ClFN2O and a molecular weight of 246.71 g/mol. Its IUPAC name is 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline
PubChem CID66078492
Molecular FormulaC11H16ClFN2O
Molecular Weight246.71 g/mol
Exact Mass246.09
IUPAC Name5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline
SMILESCN(C)CCCOc1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2O/c1-15(2)4-3-5-16-11-7-9(13)8(12)6-10(11)14/h6-7H,3-5,14H2,1-2H3
InChIKeyJNNOZPWWSZFMCY-UHFFFAOYSA-N
XLogP2.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
CID 63593902
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
5-chloro-2-[(4-chlorophenyl)methoxy]-4-fluoroaniline
CID 66076942
5-bromo-2-[2-[di(propan-2-yl)amino]ethoxy]-4-fluoroaniline
CID 115505357
4,5-dichloro-2-(3-ethoxypropoxy)aniline
CID 107497934
5-bromo-4-fluoro-2-nonoxyaniline
CID 103482858
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
5-chloro-4-fluoro-2-pentan-2-yloxyaniline
CID 102980349
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
3-chloro-5-[2-(dimethylamino)ethoxy]-4-methylaniline
CID 166159167

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline?
The IUPAC name of 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline (CID 66078492) is 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline is CN(C)CCCOc1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline?
The InChIKey is JNNOZPWWSZFMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O/c1-15(2)4-3-5-16-11-7-9(13)8(12)6-10(11)14/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline?
5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline has a molecular weight of 246.71 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline is sourced from PubChem (CID 66078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).