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

C13H15Cl2NO — CID 118733791

IUPAC[(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESC#CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIInChI=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+;/m0./s1
InChIKeyQCEINVVRTQMVPV-QLSWKGBWSA-N
MW272.18 g/mol
LogP2.84
Rot. Bonds4

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

[(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (PubChem CID 118733791) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
PubChem CID118733791
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name[(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESC#CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIInChI=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+;/m0./s1
InChIKeyQCEINVVRTQMVPV-QLSWKGBWSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (CID 118733791) is [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1R,2R)-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 [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The InChIKey is QCEINVVRTQMVPV-QLSWKGBWSA-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+;/m0./s1.
What are the key properties of [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
[(1R,2R)-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 [(1R,2R)-2-(5-chloro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).