1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol

C15H21NO — CID 86646567

IUPAC1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(N(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C15H21NO/c1-7-14(17)11-8-9-13(16(5)6)12(10-11)15(2,3)4/h1,8-10,14,17H,2-6H3
InChIKeyUWGANBDSNWIYIN-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.72
Rot. Bonds2

About 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol

1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol (PubChem CID 86646567) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol
PubChem CID86646567
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(N(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C15H21NO/c1-7-14(17)11-8-9-13(16(5)6)12(10-11)15(2,3)4/h1,8-10,14,17H,2-6H3
InChIKeyUWGANBDSNWIYIN-UHFFFAOYSA-N
XLogP2.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol (CID 86646567) is 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol is C#CC(O)c1ccc(N(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is UWGANBDSNWIYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-7-14(17)11-8-9-13(16(5)6)12(10-11)15(2,3)4/h1,8-10,14,17H,2-6H3.
What are the key properties of 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 231.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 86646567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).