methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate

C16H17BrN2O2 — CID 102766516

IUPACmethyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ccccn2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-11(15-5-3-4-8-18-15)19-10-13-7-6-12(9-14(13)17)16(20)21-2/h3-9,11,19H,10H2,1-2H3
InChIKeyINKNEJCUEJICLB-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.48
Rot. Bonds5

About methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate

methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate (PubChem CID 102766516) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
PubChem CID102766516
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ccccn2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-11(15-5-3-4-8-18-15)19-10-13-7-6-12(9-14(13)17)16(20)21-2/h3-9,11,19H,10H2,1-2H3
InChIKeyINKNEJCUEJICLB-UHFFFAOYSA-N
XLogP3.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
CID 103258370
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-pyridin-2-ylethanamine;hydrochloride
CID 47008250
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
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-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate (CID 102766516) is methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)c2ccccn2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate?
The InChIKey is INKNEJCUEJICLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11(15-5-3-4-8-18-15)19-10-13-7-6-12(9-14(13)17)16(20)21-2/h3-9,11,19H,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate?
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate has a molecular weight of 349.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate is sourced from PubChem (CID 102766516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).