methyl 4-bromo-3-(diethylaminomethyl)benzoate

C13H18BrNO2 — CID 169410385

IUPACmethyl 4-bromo-3-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-15(5-2)9-11-8-10(13(16)17-3)6-7-12(11)14/h6-8H,4-5,9H2,1-3H3
InChIKeyZEDOKLQYWQWXIW-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-bromo-3-(diethylaminomethyl)benzoate

methyl 4-bromo-3-(diethylaminomethyl)benzoate (PubChem CID 169410385) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 4-bromo-3-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(diethylaminomethyl)benzoate
PubChem CID169410385
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 4-bromo-3-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OC)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-15(5-2)9-11-8-10(13(16)17-3)6-7-12(11)14/h6-8H,4-5,9H2,1-3H3
InChIKeyZEDOKLQYWQWXIW-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
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methyl 3-(acetyloxymethyl)-4-bromobenzoate
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methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(diethylaminomethyl)benzoate?
The IUPAC name of methyl 4-bromo-3-(diethylaminomethyl)benzoate (CID 169410385) is methyl 4-bromo-3-(diethylaminomethyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(diethylaminomethyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OC)ccc1Br.
What is the InChIKey of methyl 4-bromo-3-(diethylaminomethyl)benzoate?
The InChIKey is ZEDOKLQYWQWXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-15(5-2)9-11-8-10(13(16)17-3)6-7-12(11)14/h6-8H,4-5,9H2,1-3H3.
What are the key properties of methyl 4-bromo-3-(diethylaminomethyl)benzoate?
methyl 4-bromo-3-(diethylaminomethyl)benzoate has a molecular weight of 300.20 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(diethylaminomethyl)benzoate is sourced from PubChem (CID 169410385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).