ethyl 4-[4-(methylamino)but-1-enyl]benzoate

C14H19NO2 — CID 170496854

IUPACethyl 4-[4-(methylamino)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CCCNC)cc1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)13-9-7-12(8-10-13)6-4-5-11-15-2/h4,6-10,15H,3,5,11H2,1-2H3
InChIKeyJICAHVCNZBXUPJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[4-(methylamino)but-1-enyl]benzoate

ethyl 4-[4-(methylamino)but-1-enyl]benzoate (PubChem CID 170496854) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 4-[4-(methylamino)but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(methylamino)but-1-enyl]benzoate
PubChem CID170496854
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 4-[4-(methylamino)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CCCNC)cc1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)13-9-7-12(8-10-13)6-4-5-11-15-2/h4,6-10,15H,3,5,11H2,1-2H3
InChIKeyJICAHVCNZBXUPJ-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630
ethyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169466574
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(4-hydroxypent-1-enyl)benzoate
CID 68918809
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
ethyl 4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzoate
CID 135008103
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methylamino)but-1-enyl]benzoate?
The IUPAC name of ethyl 4-[4-(methylamino)but-1-enyl]benzoate (CID 170496854) is ethyl 4-[4-(methylamino)but-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(methylamino)but-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[4-(methylamino)but-1-enyl]benzoate is CCOC(=O)c1ccc(C=CCCNC)cc1.
What is the InChIKey of ethyl 4-[4-(methylamino)but-1-enyl]benzoate?
The InChIKey is JICAHVCNZBXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-17-14(16)13-9-7-12(8-10-13)6-4-5-11-15-2/h4,6-10,15H,3,5,11H2,1-2H3.
What are the key properties of ethyl 4-[4-(methylamino)but-1-enyl]benzoate?
ethyl 4-[4-(methylamino)but-1-enyl]benzoate has a molecular weight of 233.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(methylamino)but-1-enyl]benzoate is sourced from PubChem (CID 170496854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).