methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate

C14H19BrFNO3 — CID 79674030

IUPACmethyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3
InChIKeyAHILUIPREMRCAK-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.60
Rot. Bonds8

About methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate

methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 79674030) has the molecular formula C14H19BrFNO3 and a molecular weight of 348.21 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
PubChem CID79674030
Molecular FormulaC14H19BrFNO3
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3
InChIKeyAHILUIPREMRCAK-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate 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 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536450
methyl 3-[(3-chlorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78984035
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
N-[(3-bromo-5-fluorophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 79673320
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
2-[(3-bromo-5-fluorophenyl)methyl-propylamino]ethanol
CID 79673319
methyl 3-[2-fluoroethyl(2-methoxyethyl)amino]propanoate
CID 80601723
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 79701722
methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
CID 116519887
methyl 3-[(3-ethylimidazol-4-yl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate (CID 79674030) is methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is AHILUIPREMRCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3.
What are the key properties of methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 348.21 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 79674030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).