3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium

C12H16NO2+ — CID 58816851

IUPAC3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
SMILES[NH3+]CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c13-9-4-10-15-12(14)8-7-11-5-2-1-3-6-11/h1-3,5-8H,4,9-10,13H2/p+1/b8-7+
InChIKeyLJUFNSJHGNWKJE-BQYQJAHWSA-O
MW206.27 g/mol
LogP0.88
Rot. Bonds5

About 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium

3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium (PubChem CID 58816851) has the molecular formula C12H16NO2+ and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
PubChem CID58816851
Molecular FormulaC12H16NO2+
Molecular Weight206.27 g/mol
Exact Mass206.12
IUPAC Name3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
SMILES[NH3+]CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c13-9-4-10-15-12(14)8-7-11-5-2-1-3-6-11/h1-3,5-8H,4,9-10,13H2/p+1/b8-7+
InChIKeyLJUFNSJHGNWKJE-BQYQJAHWSA-O
XLogP0.88
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
CID 134925812
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
7-cyclopropylheptyl (E)-3-phenylprop-2-enoate
CID 21445840
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium?
The IUPAC name of 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium (CID 58816851) is 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium is [NH3+]CCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium?
The InChIKey is LJUFNSJHGNWKJE-BQYQJAHWSA-O. The full InChI is InChI=1S/C12H15NO2/c13-9-4-10-15-12(14)8-7-11-5-2-1-3-6-11/h1-3,5-8H,4,9-10,13H2/p+1/b8-7+.
What are the key properties of 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium?
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium has a molecular weight of 206.27 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium is sourced from PubChem (CID 58816851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).