2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol

C15H21NO — CID 114416816

IUPAC2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
SMILESC#CC(C)NCC(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO/c1-5-12(4)16-10-15(17)14-8-6-13(7-9-14)11(2)3/h1,6-9,11-12,15-17H,10H2,2-4H3
InChIKeyFWIJTVVAEOCGHC-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds5

About 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol

2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol (PubChem CID 114416816) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
PubChem CID114416816
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
SMILESC#CC(C)NCC(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO/c1-5-12(4)16-10-15(17)14-8-6-13(7-9-14)11(2)3/h1,6-9,11-12,15-17H,10H2,2-4H3
InChIKeyFWIJTVVAEOCGHC-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
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 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol?
The IUPAC name of 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol (CID 114416816) is 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol is C#CC(C)NCC(O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol?
The InChIKey is FWIJTVVAEOCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12(4)16-10-15(17)14-8-6-13(7-9-14)11(2)3/h1,6-9,11-12,15-17H,10H2,2-4H3.
What are the key properties of 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol?
2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol has a molecular weight of 231.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 114416816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).