methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate

C15H23FN2O3 — CID 106149213

IUPACmethyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CN(C)C)cc1F
InChIInChI=1S/C15H23FN2O3/c1-15(20,10-18(2)3)9-17-8-11-5-6-12(13(16)7-11)14(19)21-4/h5-7,17,20H,8-10H2,1-4H3
InChIKeyPZRDZEHOSKUPCF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.01
Rot. Bonds7

About methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate

methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate (PubChem CID 106149213) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
PubChem CID106149213
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Namemethyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CN(C)C)cc1F
InChIInChI=1S/C15H23FN2O3/c1-15(20,10-18(2)3)9-17-8-11-5-6-12(13(16)7-11)14(19)21-4/h5-7,17,20H,8-10H2,1-4H3
InChIKeyPZRDZEHOSKUPCF-UHFFFAOYSA-N
XLogP1.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]furan-2-carboxylate
CID 103923755
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
CID 106149029
1-(dimethylamino)-3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103838837
1-(dimethylamino)-3-[(3,4-dimethylphenyl)methylamino]-2-methylpropan-2-ol
CID 103838996
4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]benzamide
CID 103839007
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate (CID 106149213) is methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNCC(C)(O)CN(C)C)cc1F.
What is the InChIKey of methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate?
The InChIKey is PZRDZEHOSKUPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-15(20,10-18(2)3)9-17-8-11-5-6-12(13(16)7-11)14(19)21-4/h5-7,17,20H,8-10H2,1-4H3.
What are the key properties of methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate?
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate has a molecular weight of 298.36 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106149213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).