methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate

C16H19NO2 — CID 69202063

IUPACmethyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2(N)CCCCC2)cc1
InChIInChI=1S/C16H19NO2/c1-19-15(18)14-7-5-13(6-8-14)9-12-16(17)10-3-2-4-11-16/h5-8H,2-4,10-11,17H2,1H3
InChIKeySPDFWDYHNLNXOL-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.49
Rot. Bonds1

About methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate

methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate (PubChem CID 69202063) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
PubChem CID69202063
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2(N)CCCCC2)cc1
InChIInChI=1S/C16H19NO2/c1-19-15(18)14-7-5-13(6-8-14)9-12-16(17)10-3-2-4-11-16/h5-8H,2-4,10-11,17H2,1H3
InChIKeySPDFWDYHNLNXOL-UHFFFAOYSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate
CID 156879251
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
methyl 4-ethynylbenzoate
CID 640163
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]benzoate;hydrochloride
CID 119958825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate (CID 69202063) is methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate is COC(=O)c1ccc(C#CC2(N)CCCCC2)cc1.
What is the InChIKey of methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate?
The InChIKey is SPDFWDYHNLNXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-15(18)14-7-5-13(6-8-14)9-12-16(17)10-3-2-4-11-16/h5-8H,2-4,10-11,17H2,1H3.
What are the key properties of methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate?
methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate has a molecular weight of 257.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate is sourced from PubChem (CID 69202063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).