methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate

C17H18BrNO2 — CID 102766395

IUPACmethyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12(13-6-4-3-5-7-13)19-11-15-9-8-14(10-16(15)18)17(20)21-2/h3-10,12,19H,11H2,1-2H3
InChIKeyARGYFRAIJMWJAK-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.09
Rot. Bonds5

About methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate

methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate (PubChem CID 102766395) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
PubChem CID102766395
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12(13-6-4-3-5-7-13)19-11-15-9-8-14(10-16(15)18)17(20)21-2/h3-10,12,19H,11H2,1-2H3
InChIKeyARGYFRAIJMWJAK-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
CID 160521165

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate (CID 102766395) is methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)c2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate?
The InChIKey is ARGYFRAIJMWJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(13-6-4-3-5-7-13)19-11-15-9-8-14(10-16(15)18)17(20)21-2/h3-10,12,19H,11H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate?
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate is sourced from PubChem (CID 102766395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).