2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol

C13H14ClNO — CID 58211775

IUPAC2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#CC1CC1)c1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO/c1-13(16,7-6-9-2-3-9)11-8-10(14)4-5-12(11)15/h4-5,8-9,16H,2-3,15H2,1H3
InChIKeyNSVNQAXELSOMRW-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.54
Rot. Bonds1

About 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol

2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol (PubChem CID 58211775) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol
PubChem CID58211775
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#CC1CC1)c1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO/c1-13(16,7-6-9-2-3-9)11-8-10(14)4-5-12(11)15/h4-5,8-9,16H,2-3,15H2,1H3
InChIKeyNSVNQAXELSOMRW-UHFFFAOYSA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol (CID 58211775) is 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol is CC(O)(C#CC1CC1)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol?
The InChIKey is NSVNQAXELSOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-13(16,7-6-9-2-3-9)11-8-10(14)4-5-12(11)15/h4-5,8-9,16H,2-3,15H2,1H3.
What are the key properties of 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol?
2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol has a molecular weight of 235.71 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 58211775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).