methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate

C15H21NO3 — CID 103923899

IUPACmethyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
SMILESC=CCCOCCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-19-11-9-16-12-13-5-7-14(8-6-13)15(17)18-2/h3,5-8,16H,1,4,9-12H2,2H3
InChIKeyOOSJNWPGBDKAQR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.16
Rot. Bonds9

About methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate

methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate (PubChem CID 103923899) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
PubChem CID103923899
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
SMILESC=CCCOCCNCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-19-11-9-16-12-13-5-7-14(8-6-13)15(17)18-2/h3,5-8,16H,1,4,9-12H2,2H3
InChIKeyOOSJNWPGBDKAQR-UHFFFAOYSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-prop-2-enoxyethylamino)methyl]benzamide
CID 113362799
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
methyl 4-hex-5-enylbenzoate
CID 15527474
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401667
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate (CID 103923899) is methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate is C=CCCOCCNCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate?
The InChIKey is OOSJNWPGBDKAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-10-19-11-9-16-12-13-5-7-14(8-6-13)15(17)18-2/h3,5-8,16H,1,4,9-12H2,2H3.
What are the key properties of methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate?
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate is sourced from PubChem (CID 103923899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).