6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol

C16H17NO — CID 171590944

IUPAC6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(C#CN)ccc2cc(O)ccc12
InChIInChI=1S/C16H17NO/c1-16(2,3)15-11(8-9-17)4-5-12-10-13(18)6-7-14(12)15/h4-7,10,18H,17H2,1-3H3
InChIKeyOUBCATUZFXRWBW-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.11
Rot. Bonds

About 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol

6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol (PubChem CID 171590944) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol.

Molecular Properties

Compound Name6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol
PubChem CID171590944
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(C#CN)ccc2cc(O)ccc12
InChIInChI=1S/C16H17NO/c1-16(2,3)15-11(8-9-17)4-5-12-10-13(18)6-7-14(12)15/h4-7,10,18H,17H2,1-3H3
InChIKeyOUBCATUZFXRWBW-UHFFFAOYSA-N
XLogP3.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol?
The IUPAC name of 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol (CID 171590944) is 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol.
What is the SMILES notation for 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol?
The canonical SMILES for 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol is CC(C)(C)c1c(C#CN)ccc2cc(O)ccc12.
What is the InChIKey of 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol?
The InChIKey is OUBCATUZFXRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(2,3)15-11(8-9-17)4-5-12-10-13(18)6-7-14(12)15/h4-7,10,18H,17H2,1-3H3.
What are the key properties of 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol?
6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol has a molecular weight of 239.32 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethynyl)-5-tert-butylnaphthalen-2-ol is sourced from PubChem (CID 171590944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).