ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate

C13H15NO2 — CID 170470964

IUPACethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(C)cccc1N
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)9-5-7-11-10(2)6-4-8-12(11)14/h4,6,8H,3,9,14H2,1-2H3
InChIKeyFZAICSRUBCYABD-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.88
Rot. Bonds2

About ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate

ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate (PubChem CID 170470964) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
PubChem CID170470964
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(C)cccc1N
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)9-5-7-11-10(2)6-4-8-12(11)14/h4,6,8H,3,9,14H2,1-2H3
InChIKeyFZAICSRUBCYABD-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
CID 170470880
4-(2-amino-6-methylphenyl)but-3-ynenitrile
CID 170474523
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
CID 170472261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate (CID 170470964) is ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1c(C)cccc1N.
What is the InChIKey of ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate?
The InChIKey is FZAICSRUBCYABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-13(15)9-5-7-11-10(2)6-4-8-12(11)14/h4,6,8H,3,9,14H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate?
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate has a molecular weight of 217.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170470964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).