5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol

C14H21NO — CID 117313201

IUPAC5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)cc1/C=C/CN
InChIInChI=1S/C14H21NO/c1-10-8-12(14(2,3)4)13(16)9-11(10)6-5-7-15/h5-6,8-9,16H,7,15H2,1-4H3/b6-5+
InChIKeyAKPJXXXLFUYKIN-AATRIKPKSA-N
MW219.33 g/mol
LogP2.97
Rot. Bonds2

About 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol

5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol (PubChem CID 117313201) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol
PubChem CID117313201
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)cc1/C=C/CN
InChIInChI=1S/C14H21NO/c1-10-8-12(14(2,3)4)13(16)9-11(10)6-5-7-15/h5-6,8-9,16H,7,15H2,1-4H3/b6-5+
InChIKeyAKPJXXXLFUYKIN-AATRIKPKSA-N
XLogP2.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol?
The IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol (CID 117313201) is 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol.
What is the SMILES notation for 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol?
The canonical SMILES for 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol is Cc1cc(C(C)(C)C)c(O)cc1/C=C/CN.
What is the InChIKey of 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol?
The InChIKey is AKPJXXXLFUYKIN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-8-12(14(2,3)4)13(16)9-11(10)6-5-7-15/h5-6,8-9,16H,7,15H2,1-4H3/b6-5+.
What are the key properties of 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol?
5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol has a molecular weight of 219.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-aminoprop-1-enyl]-2-tert-butyl-4-methylphenol is sourced from PubChem (CID 117313201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).