3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol

C23H29NO2 — CID 91575363

IUPAC3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol
SMILESCCN(CC)c1ccc(C(O)C#Cc2cccc(O)c2)cc1C(C)(C)C
InChIInChI=1S/C23H29NO2/c1-6-24(7-2)21-13-12-18(16-20(21)23(3,4)5)22(26)14-11-17-9-8-10-19(25)15-17/h8-10,12-13,15-16,22,25-26H,6-7H2,1-5H3
InChIKeyZCSJNTBTUTZZQT-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.62
Rot. Bonds4

About 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol

3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol (PubChem CID 91575363) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol.

Molecular Properties

Compound Name3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol
PubChem CID91575363
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol
SMILESCCN(CC)c1ccc(C(O)C#Cc2cccc(O)c2)cc1C(C)(C)C
InChIInChI=1S/C23H29NO2/c1-6-24(7-2)21-13-12-18(16-20(21)23(3,4)5)22(26)14-11-17-9-8-10-19(25)15-17/h8-10,12-13,15-16,22,25-26H,6-7H2,1-5H3
InChIKeyZCSJNTBTUTZZQT-UHFFFAOYSA-N
XLogP4.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol?
The IUPAC name of 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol (CID 91575363) is 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol.
What is the SMILES notation for 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol?
The canonical SMILES for 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol is CCN(CC)c1ccc(C(O)C#Cc2cccc(O)c2)cc1C(C)(C)C.
What is the InChIKey of 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol?
The InChIKey is ZCSJNTBTUTZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-6-24(7-2)21-13-12-18(16-20(21)23(3,4)5)22(26)14-11-17-9-8-10-19(25)15-17/h8-10,12-13,15-16,22,25-26H,6-7H2,1-5H3.
What are the key properties of 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol?
3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol has a molecular weight of 351.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol is sourced from PubChem (CID 91575363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).