1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one

C₁₁H₁₄ClNO — CID 82161718

About 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one

1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one (PubChem CID 82161718) has the molecular formula C₁₁H₁₄ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
• PubChem CID: 82161718
• Molecular Formula: C₁₁H₁₄ClNO
• Molecular Weight: 211.69 g/mol
• Exact Mass: 211.08
• IUPAC Name: 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
• SMILES: CC(=O)C(Cl)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C11H14ClNO/c1-8(14)11(12)9-4-6-10(7-5-9)13(2)3/h4-7,11H,1-3H3
• InChIKey: DCUAOXXRNILQEP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one?

The IUPAC name of 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one (CID 82161718) is 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one.

What is the SMILES notation for 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one?

The canonical SMILES for 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one is CC(=O)C(Cl)c1ccc(N(C)C)cc1.

What is the InChIKey of 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one?

The InChIKey is DCUAOXXRNILQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8(14)11(12)9-4-6-10(7-5-9)13(2)3/h4-7,11H,1-3H3.

What are the key properties of 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one?

1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one has a molecular weight of 211.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one is sourced from PubChem (CID 82161718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82161718 — identifiers, structure, computed properties (public domain)

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