3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride

C13H18ClNO2 — CID 39260422

IUPAC3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
SMILESCN(C)CCOc1ccccc1CCC(=O)Cl
InChIInChI=1S/C13H18ClNO2/c1-15(2)9-10-17-12-6-4-3-5-11(12)7-8-13(14)16/h3-6H,7-10H2,1-2H3
InChIKeyDTHWOZHAMPWSCW-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.33
Rot. Bonds7

About 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride

3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride (PubChem CID 39260422) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
PubChem CID39260422
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
SMILESCN(C)CCOc1ccccc1CCC(=O)Cl
InChIInChI=1S/C13H18ClNO2/c1-15(2)9-10-17-12-6-4-3-5-11(12)7-8-13(14)16/h3-6H,7-10H2,1-2H3
InChIKeyDTHWOZHAMPWSCW-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(dimethylamino)ethoxy]phenyl]propan-1-amine
CID 170879208
2-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 11197455
N,N-dimethyl-2-[2-(methylaminomethyl)phenoxy]ethanamine
CID 18525858
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
3-[2-(2-aminoethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 22683982
3-(2-methoxyphenoxy)propanoyl chloride
CID 82040752
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 3055328
N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
1-amino-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119864986
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 69175199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride (CID 39260422) is 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride is CN(C)CCOc1ccccc1CCC(=O)Cl.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride?
The InChIKey is DTHWOZHAMPWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(2)9-10-17-12-6-4-3-5-11(12)7-8-13(14)16/h3-6H,7-10H2,1-2H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride?
3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride has a molecular weight of 255.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride is sourced from PubChem (CID 39260422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).