1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone

C₁₁H₁₄ClNO₃ — CID 171862521

About 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone

1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone (PubChem CID 171862521) has the molecular formula C₁₁H₁₄ClNO₃ and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
• PubChem CID: 171862521
• Molecular Formula: C₁₁H₁₄ClNO₃
• Molecular Weight: 243.69 g/mol
• Exact Mass: 243.07
• IUPAC Name: 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
• SMILES: CC(=O)c1ccc(C(O)C(O)CCl)c(N)c1
• InChI: InChI=1S/C11H14ClNO3/c1-6(14)7-2-3-8(9(13)4-7)11(16)10(15)5-12/h2-4,10-11,15-16H,5,13H2,1H3
• InChIKey: ZCEUUXOIBMOFLR-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.69
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?

The IUPAC name of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone (CID 171862521) is 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?

The canonical SMILES for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone is CC(=O)c1ccc(C(O)C(O)CCl)c(N)c1.

What is the InChIKey of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?

The InChIKey is ZCEUUXOIBMOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-6(14)7-2-3-8(9(13)4-7)11(16)10(15)5-12/h2-4,10-11,15-16H,5,13H2,1H3.

What are the key properties of 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone?

1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone has a molecular weight of 243.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone is sourced from PubChem (CID 171862521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171862521 — identifiers, structure, computed properties (public domain)

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