2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol

C18H19NO — CID 70534569

IUPAC2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
SMILESCC(C)(C)c1ccc(C#Cc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C18H19NO/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-17(20)16(19)12-14/h6-12,20H,19H2,1-3H3
InChIKeyMKBUMWOYXLLAKE-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.67
Rot. Bonds

About 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol

2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol (PubChem CID 70534569) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol.

Molecular Properties

Compound Name2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
PubChem CID70534569
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
SMILESCC(C)(C)c1ccc(C#Cc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C18H19NO/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-17(20)16(19)12-14/h6-12,20H,19H2,1-3H3
InChIKeyMKBUMWOYXLLAKE-UHFFFAOYSA-N
XLogP3.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol?
The IUPAC name of 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol (CID 70534569) is 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol.
What is the SMILES notation for 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol?
The canonical SMILES for 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol is CC(C)(C)c1ccc(C#Cc2ccc(O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol?
The InChIKey is MKBUMWOYXLLAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-17(20)16(19)12-14/h6-12,20H,19H2,1-3H3.
What are the key properties of 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol?
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol has a molecular weight of 265.36 g/mol, XLogP of 3.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol is sourced from PubChem (CID 70534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).