1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine

C₁₄H₂₂ClNO₂S — CID 143275326

About 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine

1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine (PubChem CID 143275326) has the molecular formula C₁₄H₂₂ClNO₂S and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
• PubChem CID: 143275326
• Molecular Formula: C₁₄H₂₂ClNO₂S
• Molecular Weight: 303.86 g/mol
• Exact Mass: 303.11
• IUPAC Name: 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
• SMILES: COC(c1ccc(Cl)cc1)C(C)(C)NCCCSO
• InChI: InChI=1S/C14H22ClNO2S/c1-14(2,16-9-4-10-19-17)13(18-3)11-5-7-12(15)8-6-11/h5-8,13,16-17H,4,9-10H2,1-3H3
• InChIKey: QJKLSYYHLZUDFJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.86
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?

The IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine (CID 143275326) is 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine.

What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?

The canonical SMILES for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine is COC(c1ccc(Cl)cc1)C(C)(C)NCCCSO.

What is the InChIKey of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?

The InChIKey is QJKLSYYHLZUDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-14(2,16-9-4-10-19-17)13(18-3)11-5-7-12(15)8-6-11/h5-8,13,16-17H,4,9-10H2,1-3H3.

What are the key properties of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?

1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine has a molecular weight of 303.86 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 143275326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143275326 — identifiers, structure, computed properties (public domain)

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