methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate

C15H22FNO3 — CID 107200721

IUPACmethyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCCCCO)cc1F
InChIInChI=1S/C15H22FNO3/c1-17(8-4-3-5-9-18)11-12-6-7-13(14(16)10-12)15(19)20-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyGBVSUDPLRVHLIV-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate

methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate (PubChem CID 107200721) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
PubChem CID107200721
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCCCCO)cc1F
InChIInChI=1S/C15H22FNO3/c1-17(8-4-3-5-9-18)11-12-6-7-13(14(16)10-12)15(19)20-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyGBVSUDPLRVHLIV-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
CID 107203671
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
methyl 6-[[5-hydroxypentyl(methyl)amino]methyl]pyridine-3-carboxylate
CID 107200733

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate (CID 107200721) is methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)CCCCCO)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate?
The InChIKey is GBVSUDPLRVHLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-17(8-4-3-5-9-18)11-12-6-7-13(14(16)10-12)15(19)20-2/h6-7,10,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate has a molecular weight of 283.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 107200721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).