methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate

C15H19FN2O2 — CID 103749483

IUPACmethyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(CCC#N)C(C)C)cc1F
InChIInChI=1S/C15H19FN2O2/c1-11(2)18(8-4-7-17)10-12-5-6-13(14(16)9-12)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3
InChIKeyDGQPNGAPQXQSNS-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate

methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate (PubChem CID 103749483) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
PubChem CID103749483
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Namemethyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(CCC#N)C(C)C)cc1F
InChIInChI=1S/C15H19FN2O2/c1-11(2)18(8-4-7-17)10-12-5-6-13(14(16)9-12)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3
InChIKeyDGQPNGAPQXQSNS-UHFFFAOYSA-N
XLogP2.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
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 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
CID 54998542
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate (CID 103749483) is methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN(CCC#N)C(C)C)cc1F.
What is the InChIKey of methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate?
The InChIKey is DGQPNGAPQXQSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-11(2)18(8-4-7-17)10-12-5-6-13(14(16)9-12)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3.
What are the key properties of methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate has a molecular weight of 278.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).