ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate

C15H17NO2 — CID 134861284

IUPACethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate
SMILESCC#CCc1ccccc1/C=N/CC(=O)OCC
InChIInChI=1S/C15H17NO2/c1-3-5-8-13-9-6-7-10-14(13)11-16-12-15(17)18-4-2/h6-7,9-11H,4,8,12H2,1-2H3/b16-11+
InChIKeyANUFKLDMNBLKHB-LFIBNONCSA-N
MW243.31 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate

ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate (PubChem CID 134861284) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate
PubChem CID134861284
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate
SMILESCC#CCc1ccccc1/C=N/CC(=O)OCC
InChIInChI=1S/C15H17NO2/c1-3-5-8-13-9-6-7-10-14(13)11-16-12-15(17)18-4-2/h6-7,9-11H,4,8,12H2,1-2H3/b16-11+
InChIKeyANUFKLDMNBLKHB-LFIBNONCSA-N
XLogP2.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate
CID 140857348
ethyl 2-[(4-hydroxyphenyl)methylideneamino]acetate
CID 135509911
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
CID 10492236
ethyl 2-[(2,5-dihydroxy-3,4-dimethoxyphenyl)methylideneamino]acetate
CID 137295393
methyl 2-[(2-methoxyphenyl)methylideneamino]acetate
CID 4863442
methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
CID 102342307
methyl 2-(benzylideneamino)acetate
CID 132550307
ethyl 2-[(2-methoxy-7-methylquinolin-3-yl)methylideneamino]acetate
CID 46938570
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
propyl 2-[(4-methylphenyl)methylideneamino]acetate
CID 141262028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate (CID 134861284) is ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate is CC#CCc1ccccc1/C=N/CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate?
The InChIKey is ANUFKLDMNBLKHB-LFIBNONCSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-5-8-13-9-6-7-10-14(13)11-16-12-15(17)18-4-2/h6-7,9-11H,4,8,12H2,1-2H3/b16-11+.
What are the key properties of ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate?
ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate has a molecular weight of 243.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-but-2-ynylphenyl)methylideneamino]acetate is sourced from PubChem (CID 134861284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).