methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate

C15H22FNO2 — CID 103749211

IUPACmethyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
SMILESCCCCN(CC)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO2/c1-4-6-9-17(5-2)11-12-7-8-13(14(16)10-12)15(18)19-3/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyTWZWAAIJYQYVOJ-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate (PubChem CID 103749211) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
PubChem CID103749211
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
SMILESCCCCN(CC)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO2/c1-4-6-9-17(5-2)11-12-7-8-13(14(16)10-12)15(18)19-3/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyTWZWAAIJYQYVOJ-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 4-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzoate
CID 103749274
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
4-[[butyl(ethyl)amino]methyl]-2,6-difluorophenol
CID 82975285
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate (CID 103749211) is methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate is CCCCN(CC)Cc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is TWZWAAIJYQYVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-6-9-17(5-2)11-12-7-8-13(14(16)10-12)15(18)19-3/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 267.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).