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

C15H22FNO3 — CID 106700107

IUPACmethyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(O)(CC)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO3/c1-4-15(19,5-2)10-17-9-11-6-7-12(13(16)8-11)14(18)20-3/h6-8,17,19H,4-5,9-10H2,1-3H3
InChIKeyNTCHIVNFAOQHFO-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.25
Rot. Bonds7

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

methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate (PubChem CID 106700107) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
PubChem CID106700107
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
SMILESCCC(O)(CC)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H22FNO3/c1-4-15(19,5-2)10-17-9-11-6-7-12(13(16)8-11)14(18)20-3/h6-8,17,19H,4-5,9-10H2,1-3H3
InChIKeyNTCHIVNFAOQHFO-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
CID 63101921
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate (CID 106700107) is methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate is CCC(O)(CC)CNCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is NTCHIVNFAOQHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-15(19,5-2)10-17-9-11-6-7-12(13(16)8-11)14(18)20-3/h6-8,17,19H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 283.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).