methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate

C16H23NO2 — CID 154969616

IUPACmethyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
SMILESC=C(CCc1ccc(C)cc1C(=O)OC)NCCC
InChIInChI=1S/C16H23NO2/c1-5-10-17-13(3)7-9-14-8-6-12(2)11-15(14)16(18)19-4/h6,8,11,17H,3,5,7,9-10H2,1-2,4H3
InChIKeyNAWNRFNPTKEVGJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.23
Rot. Bonds7

About methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate

methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate (PubChem CID 154969616) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
PubChem CID154969616
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
SMILESC=C(CCc1ccc(C)cc1C(=O)OC)NCCC
InChIInChI=1S/C16H23NO2/c1-5-10-17-13(3)7-9-14-8-6-12(2)11-15(14)16(18)19-4/h6,8,11,17H,3,5,7,9-10H2,1-2,4H3
InChIKeyNAWNRFNPTKEVGJ-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
CID 154969812
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate
CID 163892670
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
3-(5-methyl-2-propylphenyl)but-3-enoic acid
CID 123682201
1-[2-(2,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775694
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
2-N-[4-(2-but-1-en-2-yl-4-methylphenyl)but-1-en-2-yl]-1-N,2-dimethylpropane-1,2-diamine
CID 166814225
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate?
The IUPAC name of methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate (CID 154969616) is methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate?
The canonical SMILES for methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate is C=C(CCc1ccc(C)cc1C(=O)OC)NCCC.
What is the InChIKey of methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate?
The InChIKey is NAWNRFNPTKEVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-10-17-13(3)7-9-14-8-6-12(2)11-15(14)16(18)19-4/h6,8,11,17H,3,5,7,9-10H2,1-2,4H3.
What are the key properties of methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate?
methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate is sourced from PubChem (CID 154969616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).