4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol

C12H13NO — CID 126717679

IUPAC4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol
SMILESCN/C=C(\C)C#Cc1ccc(O)cc1
InChIInChI=1S/C12H13NO/c1-10(9-13-2)3-4-11-5-7-12(14)8-6-11/h5-9,13-14H,1-2H3/b10-9+
InChIKeyXOPTUZABYTUWQR-MDZDMXLPSA-N
MW187.24 g/mol
LogP1.87
Rot. Bonds1

About 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol

4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol (PubChem CID 126717679) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol.

Molecular Properties

Compound Name4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol
PubChem CID126717679
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol
SMILESCN/C=C(\C)C#Cc1ccc(O)cc1
InChIInChI=1S/C12H13NO/c1-10(9-13-2)3-4-11-5-7-12(14)8-6-11/h5-9,13-14H,1-2H3/b10-9+
InChIKeyXOPTUZABYTUWQR-MDZDMXLPSA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol?
The IUPAC name of 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol (CID 126717679) is 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol.
What is the SMILES notation for 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol?
The canonical SMILES for 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol is CN/C=C(\C)C#Cc1ccc(O)cc1.
What is the InChIKey of 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol?
The InChIKey is XOPTUZABYTUWQR-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H13NO/c1-10(9-13-2)3-4-11-5-7-12(14)8-6-11/h5-9,13-14H,1-2H3/b10-9+.
What are the key properties of 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol?
4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol has a molecular weight of 187.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-methyl-4-(methylamino)but-3-en-1-ynyl]phenol is sourced from PubChem (CID 126717679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).