[(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride

C₁₃H₁₅Cl₂NO — CID 118733793

About [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride

[(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (PubChem CID 118733793) has the molecular formula C₁₃H₁₅Cl₂NO and a molecular weight of 272.18 g/mol. Its IUPAC name is [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
• PubChem CID: 118733793
• Molecular Formula: C₁₃H₁₅Cl₂NO
• Molecular Weight: 272.18 g/mol
• Exact Mass: 271.05
• IUPAC Name: [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
• SMILES: C#CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
• InChI: InChI=1S/C13H14ClNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h1,3-4,7,9,11H,5-6,8,15H2;1H/t9-,11+;/m1./s1
• InChIKey: QCEINVVRTQMVPV-XQKZEKTMSA-N
• XLogP: 2.84
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.18
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?

The IUPAC name of [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (CID 118733793) is [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.

What is the SMILES notation for [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?

The canonical SMILES for [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride is C#CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl.

What is the InChIKey of [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?

The InChIKey is QCEINVVRTQMVPV-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H14ClNO.ClH/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;/h1,3-4,7,9,11H,5-6,8,15H2;1H/t9-,11+;/m1./s1.

What are the key properties of [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?

[(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride has a molecular weight of 272.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118733793 — identifiers, structure, computed properties (public domain)

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