2-[4-(dimethylamino)phenyl]acetyl chloride;ethane

C12H18ClNO — CID 142975059

IUPAC2-[4-(dimethylamino)phenyl]acetyl chloride;ethane
SMILESCC.CN(C)c1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C10H12ClNO.C2H6/c1-12(2)9-5-3-8(4-6-9)7-10(11)13;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyTWFJSTCLEOWYAD-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.09
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane

2-[4-(dimethylamino)phenyl]acetyl chloride;ethane (PubChem CID 142975059) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]acetyl chloride;ethane
PubChem CID142975059
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-[4-(dimethylamino)phenyl]acetyl chloride;ethane
SMILESCC.CN(C)c1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C10H12ClNO.C2H6/c1-12(2)9-5-3-8(4-6-9)7-10(11)13;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyTWFJSTCLEOWYAD-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane?
The IUPAC name of 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane (CID 142975059) is 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane is CC.CN(C)c1ccc(CC(=O)Cl)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane?
The InChIKey is TWFJSTCLEOWYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO.C2H6/c1-12(2)9-5-3-8(4-6-9)7-10(11)13;1-2/h3-6H,7H2,1-2H3;1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane?
2-[4-(dimethylamino)phenyl]acetyl chloride;ethane has a molecular weight of 227.73 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]acetyl chloride;ethane is sourced from PubChem (CID 142975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).