1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone

C13H16ClNO — CID 170896352

IUPAC1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(C2CC2Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-15(2)8-13(16)10-5-3-9(4-6-10)11-7-12(11)14/h3-6,11-12H,7-8H2,1-2H3
InChIKeyVOWWQKWFTHGLSB-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.53
Rot. Bonds4

About 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone

1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone (PubChem CID 170896352) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone
PubChem CID170896352
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(C2CC2Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-15(2)8-13(16)10-5-3-9(4-6-10)11-7-12(11)14/h3-6,11-12H,7-8H2,1-2H3
InChIKeyVOWWQKWFTHGLSB-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone (CID 170896352) is 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone is CN(C)CC(=O)c1ccc(C2CC2Cl)cc1.
What is the InChIKey of 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone?
The InChIKey is VOWWQKWFTHGLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-15(2)8-13(16)10-5-3-9(4-6-10)11-7-12(11)14/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone?
1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone has a molecular weight of 237.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorocyclopropyl)phenyl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).