5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol

C14H19NO — CID 63999485

IUPAC5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol
SMILESC#CC(C)(C)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C14H19NO/c1-6-14(4,5)15-11(3)12-8-7-10(2)9-13(12)16/h1,7-9,11,15-16H,2-5H3
InChIKeyUHEYMARRTKDZRI-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.76
Rot. Bonds3

About 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol

5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol (PubChem CID 63999485) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol
PubChem CID63999485
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol
SMILESC#CC(C)(C)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C14H19NO/c1-6-14(4,5)15-11(3)12-8-7-10(2)9-13(12)16/h1,7-9,11,15-16H,2-5H3
InChIKeyUHEYMARRTKDZRI-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol (CID 63999485) is 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol is C#CC(C)(C)NC(C)c1ccc(C)cc1O.
What is the InChIKey of 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol?
The InChIKey is UHEYMARRTKDZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-6-14(4,5)15-11(3)12-8-7-10(2)9-13(12)16/h1,7-9,11,15-16H,2-5H3.
What are the key properties of 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol?
5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol has a molecular weight of 217.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(2-methylbut-3-yn-2-ylamino)ethyl]phenol is sourced from PubChem (CID 63999485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).